2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C19H14ClF2N3OS — CID 51001903

IUPAC2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1F
InChIInChI=1S/C19H14ClF2N3OS/c1-10-4-6-12(8-13(10)21)25-18(27)24(17(26)19(25,2)3)14-7-5-11(9-23)15(20)16(14)22/h4-8H,1-3H3
InChIKeyJJVIVZILIGDNTI-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.72
Rot. Bonds2

About 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 51001903) has the molecular formula C19H14ClF2N3OS and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
PubChem CID51001903
Molecular FormulaC19H14ClF2N3OS
Molecular Weight405.86 g/mol
Exact Mass405.05
IUPAC Name2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1F
InChIInChI=1S/C19H14ClF2N3OS/c1-10-4-6-12(8-13(10)21)25-18(27)24(17(26)19(25,2)3)14-7-5-11(9-23)15(20)16(14)22/h4-8H,1-3H3
InChIKeyJJVIVZILIGDNTI-UHFFFAOYSA-N
XLogP4.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 51001903) is 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1F.
What is the InChIKey of 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is JJVIVZILIGDNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3OS/c1-10-4-6-12(8-13(10)21)25-18(27)24(17(26)19(25,2)3)14-7-5-11(9-23)15(20)16(14)22/h4-8H,1-3H3.
What are the key properties of 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 405.86 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 51001903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).