2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide

C132H137N27O9S8 — CID 158939766

About 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide

2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 158939766) has the molecular formula C132H137N27O9S8 and a molecular weight of 2502.26 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 158939766
• Molecular Formula: C132H137N27O9S8
• Molecular Weight: 2502.26 g/mol
• Exact Mass: 2499.89
• IUPAC Name: 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
• SMILES: CC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CCCCCCCSCc1nc2c(C(N)=O)cccc2[nH]1.CN(C)c1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CSc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccccc1CN(C)Cc1nc2c(C(N)=O)cccc2[nH]1
• InChI: InChI=1S/C18H20N4O.C17H16N4O2S.C17H18N4OS.C16H15N3OS2.3C16H15N3OS.C16H23N3OS/c1-12-6-3-4-7-13(12)10-22(2)11-16-20-15-9-5-8-14(18(19)23)17(15)21-16;1-10(22)19-11-5-7-12(8-6-11)24-9-15-20-14-4-2-3-13(17(18)23)16(14)21-15;1-21(2)11-6-8-12(9-7-11)23-10-15-19-14-5-3-4-13(17(18)22)16(14)20-15;1-21-10-5-7-11(8-6-10)22-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;3*1-10-5-7-11(8-6-10)21-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-2-3-4-5-6-10-21-11-14-18-13-9-7-8-12(16(17)20)15(13)19-14/h3-9H,10-11H2,1-2H3,(H2,19,23)(H,20,21);2-8H,9H2,1H3,(H2,18,23)(H,19,22)(H,20,21);3-9H,10H2,1-2H3,(H2,18,22)(H,19,20);2-8H,9H2,1H3,(H2,17,20)(H,18,19);3*2-8H,9H2,1H3,(H2,17,20)(H,18,19);7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19)
• InChIKey: JKCHOWNXGBXJNY-UHFFFAOYSA-N
• XLogP: 25.86
• TPSA: 609.74 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2502.26
LogP ≤ 5	25.86
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 158939766) is 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide is CC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CCCCCCCSCc1nc2c(C(N)=O)cccc2[nH]1.CN(C)c1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CSc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccccc1CN(C)Cc1nc2c(C(N)=O)cccc2[nH]1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

The InChIKey is JKCHOWNXGBXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.C17H16N4O2S.C17H18N4OS.C16H15N3OS2.3C16H15N3OS.C16H23N3OS/c1-12-6-3-4-7-13(12)10-22(2)11-16-20-15-9-5-8-14(18(19)23)17(15)21-16;1-10(22)19-11-5-7-12(8-6-11)24-9-15-20-14-4-2-3-13(17(18)23)16(14)21-15;1-21(2)11-6-8-12(9-7-11)23-10-15-19-14-5-3-4-13(17(18)22)16(14)20-15;1-21-10-5-7-11(8-6-10)22-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;3*1-10-5-7-11(8-6-10)21-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-2-3-4-5-6-10-21-11-14-18-13-9-7-8-12(16(17)20)15(13)19-14/h3-9H,10-11H2,1-2H3,(H2,19,23)(H,20,21);2-8H,9H2,1H3,(H2,18,23)(H,19,22)(H,20,21);3-9H,10H2,1-2H3,(H2,18,22)(H,19,20);2-8H,9H2,1H3,(H2,17,20)(H,18,19);3*2-8H,9H2,1H3,(H2,17,20)(H,18,19);7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19).

What are the key properties of 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?

2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 2502.26 g/mol, XLogP of 25.86, 41 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfanylmethyl)-1H-benzimidazole-4-carboxamide;2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-1H-benzimidazole-4-carboxamide;tris(2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide);2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 158939766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).