2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide

C19H21N3S — CID 39148235

IUPAC2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S
InChIInChI=1S/C19H21N3S/c1-4-18-21-16-9-12(2)13(3)10-17(16)22(18)11-14-7-5-6-8-15(14)19(20)23/h5-10H,4,11H2,1-3H3,(H2,20,23)
InChIKeyJRGABOIXCGEAMQ-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide

2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 39148235) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID39148235
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S
InChIInChI=1S/C19H21N3S/c1-4-18-21-16-9-12(2)13(3)10-17(16)22(18)11-14-7-5-6-8-15(14)19(20)23/h5-10H,4,11H2,1-3H3,(H2,20,23)
InChIKeyJRGABOIXCGEAMQ-UHFFFAOYSA-N
XLogP3.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.90
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-[(5,6-dimethyl-2-propylbenzimidazol-1-yl)methyl]benzenecarbothioamide
CID 39157838
2-[(2-ethylbenzimidazol-1-yl)methyl]benzamide
CID 116622514
2-ethyl-5,6-dimethyl-1-propylbenzimidazole
CID 143667898
2-[(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94747847
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetonitrile
CID 39157826
2-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39157900
[5-methyl-1-[(2-methylphenyl)methyl]benzimidazol-2-yl]methanol
CID 82333264
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 17027842
2-(chloromethyl)-5-methyl-1-[(2-methylphenyl)methyl]benzimidazole
CID 60902601

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 39148235) is 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide is CCc1nc2cc(C)c(C)cc2n1Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is JRGABOIXCGEAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-4-18-21-16-9-12(2)13(3)10-17(16)22(18)11-14-7-5-6-8-15(14)19(20)23/h5-10H,4,11H2,1-3H3,(H2,20,23).
What are the key properties of 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide?
2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 323.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6-dimethylbenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 39148235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).