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

C17H12F2N4OS — CID 46181501

IUPAC1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one
SMILESCc1ccc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F
InChIInChI=1S/C17H12F2N4OS/c1-8-2-4-10(14(19)13(8)18)15-16(25)22-17(24)23(15)9-3-5-11-12(6-9)21-7-20-11/h2-7,15H,1H3,(H,20,21)(H,22,24,25)
InChIKeyAZZFRDKXGUGTRC-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.75
Rot. Bonds2

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

1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one (PubChem CID 46181501) has the molecular formula C17H12F2N4OS and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one
PubChem CID46181501
Molecular FormulaC17H12F2N4OS
Molecular Weight358.37 g/mol
Exact Mass358.07
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one
SMILESCc1ccc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F
InChIInChI=1S/C17H12F2N4OS/c1-8-2-4-10(14(19)13(8)18)15-16(25)22-17(24)23(15)9-3-5-11-12(6-9)21-7-20-11/h2-7,15H,1H3,(H,20,21)(H,22,24,25)
InChIKeyAZZFRDKXGUGTRC-UHFFFAOYSA-N
XLogP3.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.75
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-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one (CID 46181501) is 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one is Cc1ccc(C2C(=S)NC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
The InChIKey is AZZFRDKXGUGTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4OS/c1-8-2-4-10(14(19)13(8)18)15-16(25)22-17(24)23(15)9-3-5-11-12(6-9)21-7-20-11/h2-7,15H,1H3,(H,20,21)(H,22,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one has a molecular weight of 358.37 g/mol, XLogP of 3.75, 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-(2,3-difluoro-4-methylphenyl)-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 46181501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).