4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide

C12H14N4O2S — CID 68973275

IUPAC4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide
SMILESCSCCNC(=O)c1cccc2[nH]c(C(N)=O)nc12
InChIInChI=1S/C12H14N4O2S/c1-19-6-5-14-12(18)7-3-2-4-8-9(7)16-11(15-8)10(13)17/h2-4H,5-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyAFJCUGCSYNTJTR-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.75
Rot. Bonds5

About 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide

4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide (PubChem CID 68973275) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide
PubChem CID68973275
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide
SMILESCSCCNC(=O)c1cccc2[nH]c(C(N)=O)nc12
InChIInChI=1S/C12H14N4O2S/c1-19-6-5-14-12(18)7-3-2-4-8-9(7)16-11(15-8)10(13)17/h2-4H,5-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyAFJCUGCSYNTJTR-UHFFFAOYSA-N
XLogP0.75
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide (CID 68973275) is 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide is CSCCNC(=O)c1cccc2[nH]c(C(N)=O)nc12.
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide?
The InChIKey is AFJCUGCSYNTJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-19-6-5-14-12(18)7-3-2-4-8-9(7)16-11(15-8)10(13)17/h2-4H,5-6H2,1H3,(H2,13,17)(H,14,18)(H,15,16).
What are the key properties of 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide?
4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide has a molecular weight of 278.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-1H-benzimidazole-2,4-dicarboxamide is sourced from PubChem (CID 68973275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).