1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one

C17H13ClN4OS — CID 46181575

IUPAC1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one
SMILESCc1cc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)ccc1Cl
InChIInChI=1S/C17H13ClN4OS/c1-9-6-10(2-4-12(9)18)15-16(24)21-17(23)22(15)11-3-5-13-14(7-11)20-8-19-13/h2-8,15H,1H3,(H,19,20)(H,21,23,24)
InChIKeyJIVXZMFLCFNNBY-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.12
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one

1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one (PubChem CID 46181575) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one
PubChem CID46181575
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one
SMILESCc1cc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)ccc1Cl
InChIInChI=1S/C17H13ClN4OS/c1-9-6-10(2-4-12(9)18)15-16(24)21-17(23)22(15)11-3-5-13-14(7-11)20-8-19-13/h2-8,15H,1H3,(H,19,20)(H,21,23,24)
InChIKeyJIVXZMFLCFNNBY-UHFFFAOYSA-N
XLogP4.12
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one (CID 46181575) is 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one is Cc1cc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)ccc1Cl.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The InChIKey is JIVXZMFLCFNNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-9-6-10(2-4-12(9)18)15-16(24)21-17(23)22(15)11-3-5-13-14(7-11)20-8-19-13/h2-8,15H,1H3,(H,19,20)(H,21,23,24).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one has a molecular weight of 356.84 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 46181575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).