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

C14H15N5S — CID 82871902

IUPAC2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
SMILESCn1ccc(Cn2c(CC(N)=S)nc3ccccc32)n1
InChIInChI=1S/C14H15N5S/c1-18-7-6-10(17-18)9-19-12-5-3-2-4-11(12)16-14(19)8-13(15)20/h2-7H,8-9H2,1H3,(H2,15,20)
InChIKeyLTDGGNPLWSFGOX-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.65
Rot. Bonds4

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

2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide (PubChem CID 82871902) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
PubChem CID82871902
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
SMILESCn1ccc(Cn2c(CC(N)=S)nc3ccccc32)n1
InChIInChI=1S/C14H15N5S/c1-18-7-6-10(17-18)9-19-12-5-3-2-4-11(12)16-14(19)8-13(15)20/h2-7H,8-9H2,1H3,(H2,15,20)
InChIKeyLTDGGNPLWSFGOX-UHFFFAOYSA-N
XLogP1.65
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78923351
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932
2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 63637570

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide (CID 82871902) is 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide is Cn1ccc(Cn2c(CC(N)=S)nc3ccccc32)n1.
What is the InChIKey of 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide?
The InChIKey is LTDGGNPLWSFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-18-7-6-10(17-18)9-19-12-5-3-2-4-11(12)16-14(19)8-13(15)20/h2-7H,8-9H2,1H3,(H2,15,20).
What are the key properties of 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide?
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide has a molecular weight of 285.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 82871902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).