2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide

C13H15Cl2N3S — CID 39158125

IUPAC2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1CC(N)=S
InChIInChI=1S/C13H15Cl2N3S/c1-2-3-4-13-17-10-5-8(14)9(15)6-11(10)18(13)7-12(16)19/h5-6H,2-4,7H2,1H3,(H2,16,19)
InChIKeyWAQNDBXSPMYHCK-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.97
Rot. Bonds5

About 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide

2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide (PubChem CID 39158125) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide
PubChem CID39158125
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1CC(N)=S
InChIInChI=1S/C13H15Cl2N3S/c1-2-3-4-13-17-10-5-8(14)9(15)6-11(10)18(13)7-12(16)19/h5-6H,2-4,7H2,1H3,(H2,16,19)
InChIKeyWAQNDBXSPMYHCK-UHFFFAOYSA-N
XLogP3.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-butyl-5,6-dichlorobenzimidazol-1-yl)butanenitrile
CID 94757417
2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)propan-1-amine
CID 82145993
2-[5,6-dichloro-2-(2-propoxyethyl)benzimidazol-1-yl]acetic acid
CID 82005605
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
CID 82149890
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)ethanethioamide
CID 82149925
2-butyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 139615644
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
2-[5,6-dichloro-2-(methylsulfanylmethyl)benzimidazol-1-yl]acetic acid
CID 82004596
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]methanol
CID 19094237
N-(2-aminoethyl)-3-(2-butyl-5,6-difluorobenzimidazol-1-yl)propanamide
CID 82150236
2-butyl-1-methylbenzimidazol-5-amine
CID 58382812

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide?
The IUPAC name of 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide (CID 39158125) is 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide.
What is the SMILES notation for 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide?
The canonical SMILES for 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide is CCCCc1nc2cc(Cl)c(Cl)cc2n1CC(N)=S.
What is the InChIKey of 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide?
The InChIKey is WAQNDBXSPMYHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c1-2-3-4-13-17-10-5-8(14)9(15)6-11(10)18(13)7-12(16)19/h5-6H,2-4,7H2,1H3,(H2,16,19).
What are the key properties of 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide?
2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide has a molecular weight of 316.26 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide is sourced from PubChem (CID 39158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).