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21018-38-2 molecular structure
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3-methyl-1-(2-methylprop-2-en-1-yl)thiourea

ChemBase ID: 138313
Molecular Formular: C6H12N2S
Molecular Mass: 144.23788
Monoisotopic Mass: 144.07211939
SMILES and InChIs

SMILES:
CC(=C)CNC(=S)NC
Canonical SMILES:
CNC(=S)NCC(=C)C
InChI:
InChI=1S/C6H12N2S/c1-5(2)4-8-6(9)7-3/h1,4H2,2-3H3,(H2,7,8,9)
InChIKey:
UUXUIXBWRPPCIS-UHFFFAOYSA-N

Cite this record

CBID:138313 http://www.chembase.cn/molecule-138313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(2-methylprop-2-en-1-yl)thiourea
IUPAC Traditional name
3-methyl-1-(2-methylprop-2-en-1-yl)thiourea
Synonyms
N-Methyl-N′-(2-methyl-2-propen-1-yl)thiourea
N-Methallyl-N′-methylthiourea
N-甲基-N′-(2-甲基-2-丙烯-1-基)硫脲
1-甲代烯丙基-3-甲基-2-硫脲
CAS Number
21018-38-2
EC Number
244-150-7
MDL Number
MFCD00012209
Beilstein Number
2349725
PubChem SID
162232569
24883191
PubChem CID
2724026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.49064  H Acceptors
H Donor LogD (pH = 5.5) 0.94799876 
LogD (pH = 7.4) 0.9479984  Log P 0.94799894 
Molar Refractivity 44.3716 cm3 Polarizability 17.266346 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-62 °C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
H2C=C(CH3)CH2NHCSNHCH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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