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

C19H15ClFN3OS — CID 51001852

IUPAC2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1
InChIInChI=1S/C19H15ClFN3OS/c1-11-4-7-13(8-5-11)24-18(26)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9H,1-3H3
InChIKeyHDLBYCLTBGWJHP-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.58
Rot. Bonds2

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

2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 51001852) has the molecular formula C19H15ClFN3OS and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID51001852
Molecular FormulaC19H15ClFN3OS
Molecular Weight387.87 g/mol
Exact Mass387.06
IUPAC Name2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1
InChIInChI=1S/C19H15ClFN3OS/c1-11-4-7-13(8-5-11)24-18(26)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9H,1-3H3
InChIKeyHDLBYCLTBGWJHP-UHFFFAOYSA-N
XLogP4.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (CID 51001852) is 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cc1.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is HDLBYCLTBGWJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3OS/c1-11-4-7-13(8-5-11)24-18(26)23(17(25)19(24,2)3)14-9-6-12(10-22)15(20)16(14)21/h4-9H,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 387.87 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 51001852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).