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67624-25-3 molecular structure
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1-propyl-1H-1,3-benzodiazole-2-thiol

ChemBase ID: 113301
Molecular Formular: C10H12N2S
Molecular Mass: 192.28068
Monoisotopic Mass: 192.07211939
SMILES and InChIs

SMILES:
c1(nc2c(n1CCC)cccc2)S
Canonical SMILES:
CCCn1c(S)nc2c1cccc2
InChI:
InChI=1S/C10H12N2S/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,2,7H2,1H3,(H,11,13)
InChIKey:
XAFRACXOYNCLMP-UHFFFAOYSA-N

Cite this record

CBID:113301 http://www.chembase.cn/molecule-113301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-propyl-1H-1,3-benzodiazole-2-thiol
IUPAC Traditional name
1-propyl-1,3-benzodiazole-2-thiol
Synonyms
1-Propyl-1H-benzimidazole-2-thiol
1-Propyl-1H-benzoimidazole-2-thiol
CAS Number
67624-25-3
MDL Number
MFCD01008568
PubChem SID
162097954
PubChem CID
755552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 755552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.367275  H Acceptors
H Donor LogD (pH = 5.5) 3.1157777 
LogD (pH = 7.4) 3.096938  Log P 3.1399677 
Molar Refractivity 56.6209 cm3 Polarizability 23.197777 Å3
Polar Surface Area 17.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.489 expand Show data source
Hydrophobicity(logP)
3.471 expand Show data source
Purity
95% expand Show data source
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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