1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide

C19H16N6O2S — CID 66622896

IUPAC1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide
SMILESCSc1ccccc1NC(=O)c1c(C(N)=O)ncn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S/c1-28-14-9-5-4-8-13(14)22-18(27)16-15(17(20)26)21-10-25(16)19-23-11-6-2-3-7-12(11)24-19/h2-10H,1H3,(H2,20,26)(H,22,27)(H,23,24)
InChIKeyHJUFUDFDCQSTGT-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.82
Rot. Bonds5

About 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide

1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide (PubChem CID 66622896) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide
PubChem CID66622896
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide
SMILESCSc1ccccc1NC(=O)c1c(C(N)=O)ncn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N6O2S/c1-28-14-9-5-4-8-13(14)22-18(27)16-15(17(20)26)21-10-25(16)19-23-11-6-2-3-7-12(11)24-19/h2-10H,1H3,(H2,20,26)(H,22,27)(H,23,24)
InChIKeyHJUFUDFDCQSTGT-UHFFFAOYSA-N
XLogP2.82
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide (CID 66622896) is 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide is CSc1ccccc1NC(=O)c1c(C(N)=O)ncn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide?
The InChIKey is HJUFUDFDCQSTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-28-14-9-5-4-8-13(14)22-18(27)16-15(17(20)26)21-10-25(16)19-23-11-6-2-3-7-12(11)24-19/h2-10H,1H3,(H2,20,26)(H,22,27)(H,23,24).
What are the key properties of 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide?
1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-5-N-(2-methylsulfanylphenyl)imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66622896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).