2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide

C16H16N4S — CID 115982441

IUPAC2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
SMILESCc1cccnc1Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C16H16N4S/c1-11-5-4-8-18-13(11)10-20-14-7-3-2-6-12(14)19-16(20)9-15(17)21/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyLBQQUQYBIZWXES-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.62
Rot. Bonds4

About 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide

2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide (PubChem CID 115982441) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
PubChem CID115982441
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
SMILESCc1cccnc1Cn1c(CC(N)=S)nc2ccccc21
InChIInChI=1S/C16H16N4S/c1-11-5-4-8-18-13(11)10-20-14-7-3-2-6-12(14)19-16(20)9-15(17)21/h2-8H,9-10H2,1H3,(H2,17,21)
InChIKeyLBQQUQYBIZWXES-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 112651453
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-(1-pyridin-2-ylbenzimidazol-2-yl)ethanethioamide
CID 63637408
2-(chloromethyl)-1-[(3-ethyl-2-pyridinyl)methyl]benzimidazole
CID 82742020
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide (CID 115982441) is 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide is Cc1cccnc1Cn1c(CC(N)=S)nc2ccccc21.
What is the InChIKey of 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide?
The InChIKey is LBQQUQYBIZWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-5-4-8-18-13(11)10-20-14-7-3-2-6-12(14)19-16(20)9-15(17)21/h2-8H,9-10H2,1H3,(H2,17,21).
What are the key properties of 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide?
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide has a molecular weight of 296.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 115982441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).