1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate

C25H24N4O2S3 — CID 70244533

IUPAC1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(CSc2nc3ccccc3[nH]2)c1C.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C18H18N2O2S2.C7H6N2S/c1-12-13(6-5-9-16(12)23-11-17(21)22-2)10-24-18-19-14-7-3-4-8-15(14)20-18;10-7-8-5-3-1-2-4-6(5)9-7/h3-9H,10-11H2,1-2H3,(H,19,20);1-4H,(H2,8,9,10)
InChIKeyPCBYXOJQBLTJPV-UHFFFAOYSA-N
MW508.69 g/mol
LogP6.65
Rot. Bonds6

About 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate

1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate (PubChem CID 70244533) has the molecular formula C25H24N4O2S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate.

Molecular Properties

Compound Name1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate
PubChem CID70244533
Molecular FormulaC25H24N4O2S3
Molecular Weight508.69 g/mol
Exact Mass508.11
IUPAC Name1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate
SMILESCOC(=O)CSc1cccc(CSc2nc3ccccc3[nH]2)c1C.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C18H18N2O2S2.C7H6N2S/c1-12-13(6-5-9-16(12)23-11-17(21)22-2)10-24-18-19-14-7-3-4-8-15(14)20-18;10-7-8-5-3-1-2-4-6(5)9-7/h3-9H,10-11H2,1-2H3,(H,19,20);1-4H,(H2,8,9,10)
InChIKeyPCBYXOJQBLTJPV-UHFFFAOYSA-N
XLogP6.65
TPSA86.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate?
The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate (CID 70244533) is 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate.
What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate?
The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate is COC(=O)CSc1cccc(CSc2nc3ccccc3[nH]2)c1C.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate?
The InChIKey is PCBYXOJQBLTJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2.C7H6N2S/c1-12-13(6-5-9-16(12)23-11-17(21)22-2)10-24-18-19-14-7-3-4-8-15(14)20-18;10-7-8-5-3-1-2-4-6(5)9-7/h3-9H,10-11H2,1-2H3,(H,19,20);1-4H,(H2,8,9,10).
What are the key properties of 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate?
1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate has a molecular weight of 508.69 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazole-2-thione;methyl 2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylacetate is sourced from PubChem (CID 70244533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).