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39181-45-8 molecular structure
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5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine

ChemBase ID: 59103
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
s1c(nnc1Cc1ccc(cc1)C)N
Canonical SMILES:
Cc1ccc(cc1)Cc1nnc(s1)N
InChI:
InChI=1S/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey:
NKGWYLDUGQTJMM-UHFFFAOYSA-N

Cite this record

CBID:59103 http://www.chembase.cn/molecule-59103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
Synonyms
5-(4-Methylbenzyl)-1,3,4-thiadiazol-2-amine
CAS Number
39181-45-8
MDL Number
MFCD02664087
PubChem SID
162063866
PubChem CID
3786709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3786709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.884278  H Acceptors
H Donor LogD (pH = 5.5) 2.074427 
LogD (pH = 7.4) 2.0744417  Log P 2.074442 
Molar Refractivity 59.7667 cm3 Polarizability 21.493105 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209 - 211°C expand Show data source
Hydrophobicity(logP)
2.617 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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