2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide

C20H23N3S — CID 39157838

IUPAC2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S
InChIInChI=1S/C20H23N3S/c1-4-7-19-22-17-10-13(2)14(3)11-18(17)23(19)12-15-8-5-6-9-16(15)20(21)24/h5-6,8-11H,4,7,12H2,1-3H3,(H2,21,24)
InChIKeyHOXVZAIBAORSED-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.29
Rot. Bonds5

About 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide

2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 39157838) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID39157838
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S
InChIInChI=1S/C20H23N3S/c1-4-7-19-22-17-10-13(2)14(3)11-18(17)23(19)12-15-8-5-6-9-16(15)20(21)24/h5-6,8-11H,4,7,12H2,1-3H3,(H2,21,24)
InChIKeyHOXVZAIBAORSED-UHFFFAOYSA-N
XLogP4.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.29
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-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39148235
3-(5,6-dimethyl-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82145072
3-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39157845
2-[(2-ethylbenzimidazol-1-yl)methyl]benzamide
CID 116622514
2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747847
[5-methyl-1-[(2-methylphenyl)methyl]benzimidazol-2-yl]methanol
CID 82333264
2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39157900
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39157836
N-[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]acetamide
CID 22620334
2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 17027842
2-(chloromethyl)-5-methyl-1-[(2-methylphenyl)methyl]benzimidazole
CID 60902601
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
CID 82149890

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 39157838) is 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide is CCCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is HOXVZAIBAORSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-4-7-19-22-17-10-13(2)14(3)11-18(17)23(19)12-15-8-5-6-9-16(15)20(21)24/h5-6,8-11H,4,7,12H2,1-3H3,(H2,21,24).
What are the key properties of 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 337.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39157838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).