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

C19H12ClFN4OS — CID 51002553

IUPAC2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(C#N)cc1
InChIInChI=1S/C19H12ClFN4OS/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(27)25(19)13-6-3-11(9-22)4-7-13/h3-8H,1-2H3
InChIKeyQNQARSKNMDRFOR-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.14
Rot. Bonds2

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

2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 51002553) has the molecular formula C19H12ClFN4OS and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID51002553
Molecular FormulaC19H12ClFN4OS
Molecular Weight398.85 g/mol
Exact Mass398.04
IUPAC Name2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(C#N)cc1
InChIInChI=1S/C19H12ClFN4OS/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(27)25(19)13-6-3-11(9-22)4-7-13/h3-8H,1-2H3
InChIKeyQNQARSKNMDRFOR-UHFFFAOYSA-N
XLogP4.14
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (CID 51002553) is 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(C#N)cc1.
What is the InChIKey of 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is QNQARSKNMDRFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4OS/c1-19(2)17(26)24(14-8-5-12(10-23)15(20)16(14)21)18(27)25(19)13-6-3-11(9-22)4-7-13/h3-8H,1-2H3.
What are the key properties of 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 398.85 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4-cyanophenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 51002553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).