4-(2-methylbenzimidazol-1-yl)butanethioamide

C12H15N3S — CID 24696929

IUPAC4-(2-methylbenzimidazol-1-yl)butanethioamide
SMILESCc1nc2ccccc2n1CCCC(N)=S
InChIInChI=1S/C12H15N3S/c1-9-14-10-5-2-3-6-11(10)15(9)8-4-7-12(13)16/h2-3,5-6H,4,7-8H2,1H3,(H2,13,16)
InChIKeyCMXQSWSEMHWDAZ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.41
Rot. Bonds4

About 4-(2-methylbenzimidazol-1-yl)butanethioamide

4-(2-methylbenzimidazol-1-yl)butanethioamide (PubChem CID 24696929) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(2-methylbenzimidazol-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(2-methylbenzimidazol-1-yl)butanethioamide
PubChem CID24696929
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-(2-methylbenzimidazol-1-yl)butanethioamide
SMILESCc1nc2ccccc2n1CCCC(N)=S
InChIInChI=1S/C12H15N3S/c1-9-14-10-5-2-3-6-11(10)15(9)8-4-7-12(13)16/h2-3,5-6H,4,7-8H2,1H3,(H2,13,16)
InChIKeyCMXQSWSEMHWDAZ-UHFFFAOYSA-N
XLogP2.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-5-(2-methylbenzimidazol-1-yl)pentanimidamide
CID 54965968
2,2-dimethyl-4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 65248934
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 43290786
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2,2-dimethyl-6-(2-methylbenzimidazol-1-yl)hexanimidamide
CID 106712254

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzimidazol-1-yl)butanethioamide?
The IUPAC name of 4-(2-methylbenzimidazol-1-yl)butanethioamide (CID 24696929) is 4-(2-methylbenzimidazol-1-yl)butanethioamide.
What is the SMILES notation for 4-(2-methylbenzimidazol-1-yl)butanethioamide?
The canonical SMILES for 4-(2-methylbenzimidazol-1-yl)butanethioamide is Cc1nc2ccccc2n1CCCC(N)=S.
What is the InChIKey of 4-(2-methylbenzimidazol-1-yl)butanethioamide?
The InChIKey is CMXQSWSEMHWDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-14-10-5-2-3-6-11(10)15(9)8-4-7-12(13)16/h2-3,5-6H,4,7-8H2,1H3,(H2,13,16).
What are the key properties of 4-(2-methylbenzimidazol-1-yl)butanethioamide?
4-(2-methylbenzimidazol-1-yl)butanethioamide has a molecular weight of 233.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzimidazol-1-yl)butanethioamide is sourced from PubChem (CID 24696929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).