2-(1-butylbenzimidazol-2-yl)ethanethioamide

C13H17N3S — CID 55244550

IUPAC2-(1-butylbenzimidazol-2-yl)ethanethioamide
SMILESCCCCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H17N3S/c1-2-3-8-16-11-7-5-4-6-10(11)15-13(16)9-12(14)17/h4-7H,2-3,8-9H2,1H3,(H2,14,17)
InChIKeyAXGOTGMUXCFGRU-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.66
Rot. Bonds5

About 2-(1-butylbenzimidazol-2-yl)ethanethioamide

2-(1-butylbenzimidazol-2-yl)ethanethioamide (PubChem CID 55244550) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(1-butylbenzimidazol-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1-butylbenzimidazol-2-yl)ethanethioamide
PubChem CID55244550
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(1-butylbenzimidazol-2-yl)ethanethioamide
SMILESCCCCn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C13H17N3S/c1-2-3-8-16-11-7-5-4-6-10(11)15-13(16)9-12(14)17/h4-7H,2-3,8-9H2,1H3,(H2,14,17)
InChIKeyAXGOTGMUXCFGRU-UHFFFAOYSA-N
XLogP2.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.66
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

2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
10-(1-butylbenzimidazol-2-yl)decan-1-amine
CID 92629122
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-heptyl-1-nonylbenzimidazole
CID 139787766

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylbenzimidazol-2-yl)ethanethioamide?
The IUPAC name of 2-(1-butylbenzimidazol-2-yl)ethanethioamide (CID 55244550) is 2-(1-butylbenzimidazol-2-yl)ethanethioamide.
What is the SMILES notation for 2-(1-butylbenzimidazol-2-yl)ethanethioamide?
The canonical SMILES for 2-(1-butylbenzimidazol-2-yl)ethanethioamide is CCCCn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 2-(1-butylbenzimidazol-2-yl)ethanethioamide?
The InChIKey is AXGOTGMUXCFGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-8-16-11-7-5-4-6-10(11)15-13(16)9-12(14)17/h4-7H,2-3,8-9H2,1H3,(H2,14,17).
What are the key properties of 2-(1-butylbenzimidazol-2-yl)ethanethioamide?
2-(1-butylbenzimidazol-2-yl)ethanethioamide has a molecular weight of 247.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylbenzimidazol-2-yl)ethanethioamide is sourced from PubChem (CID 55244550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).