3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

C13H16N4O2S — CID 37314683

IUPAC3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H16N4O2S/c1-8-3-4-9-10(7-8)16-13(15-9)20-6-5-11(18)17-12(19)14-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,14,17,18,19)
InChIKeyHORWAXSHHQMADO-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.81
Rot. Bonds4

About 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 37314683) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID37314683
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H16N4O2S/c1-8-3-4-9-10(7-8)16-13(15-9)20-6-5-11(18)17-12(19)14-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,14,17,18,19)
InChIKeyHORWAXSHHQMADO-UHFFFAOYSA-N
XLogP1.81
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55482407
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2522055
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 24681484
2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 63033824

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide (CID 37314683) is 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is HORWAXSHHQMADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-3-4-9-10(7-8)16-13(15-9)20-6-5-11(18)17-12(19)14-2/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H2,14,17,18,19).
What are the key properties of 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide?
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 292.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 37314683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).