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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Related Compounds

1-(3H-benzimidazol-5-yl)-4-benzylimino-5-(4-chlorophenyl)imidazolidin-2-one
CID 135923017
1-(3H-benzimidazol-5-yl)-5-(3-hydroxy-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46181495
6-[1-(3,4-dichlorophenyl)-3-methylidene-1H-isoindol-2-yl]-1H-benzimidazole
CID 118198676
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
1-(3H-benzimidazol-5-yl)-5-[4-(4-cyclopropyl-1H-pyrrol-2-yl)phenyl]imidazolidine-2,4-dione
CID 146439020
1-(3H-benzimidazol-5-yl)-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]imidazolidine-2,4-dione
CID 146438996
1-(3H-benzimidazol-5-yl)-5-[4-(2-cyclopropyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146439000
1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
CID 146439064
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
CID 58229235
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119

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).