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618913-44-3 molecular structure
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(cyclopropylmethyl)thiourea

ChemBase ID: 85380
Molecular Formular: C5H10N2S
Molecular Mass: 130.2113
Monoisotopic Mass: 130.05646933
SMILES and InChIs

SMILES:
S=C(NCC1CC1)N
Canonical SMILES:
NC(=S)NCC1CC1
InChI:
InChI=1S/C5H10N2S/c6-5(8)7-3-4-1-2-4/h4H,1-3H2,(H3,6,7,8)
InChIKey:
BHJTYNJTDMRWOT-UHFFFAOYSA-N

Cite this record

CBID:85380 http://www.chembase.cn/molecule-85380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(cyclopropylmethyl)thiourea
IUPAC Traditional name
cyclopropylmethylthiourea
Synonyms
N-Cyclopropylmethylthiourea 97%
N-cyclopropylmethylthiourea
CAS Number
618913-44-3
MDL Number
MFCD00276905
PubChem SID
162072496
PubChem CID
2795339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.184808  H Acceptors
H Donor LogD (pH = 5.5) 0.5302881 
LogD (pH = 7.4) 0.53028744  Log P 0.53028905 
Molar Refractivity 37.9722 cm3 Polarizability 14.920584 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-113°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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