2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile

C14H13ClFN3OS — CID 123524958

IUPAC2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile
SMILESCCN1C(=S)N(c2ccc(C#N)c(Cl)c2F)C(=O)C1(C)C
InChIInChI=1S/C14H13ClFN3OS/c1-4-18-13(21)19(12(20)14(18,2)3)9-6-5-8(7-17)10(15)11(9)16/h5-6H,4H2,1-3H3
InChIKeyHXFDGANWGDZHHV-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.08
Rot. Bonds2

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

2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile (PubChem CID 123524958) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile
PubChem CID123524958
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC Name2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile
SMILESCCN1C(=S)N(c2ccc(C#N)c(Cl)c2F)C(=O)C1(C)C
InChIInChI=1S/C14H13ClFN3OS/c1-4-18-13(21)19(12(20)14(18,2)3)9-6-5-8(7-17)10(15)11(9)16/h5-6H,4H2,1-3H3
InChIKeyHXFDGANWGDZHHV-UHFFFAOYSA-N
XLogP3.08
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.08
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-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile (CID 123524958) is 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile is CCN1C(=S)N(c2ccc(C#N)c(Cl)c2F)C(=O)C1(C)C.
What is the InChIKey of 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile?
The InChIKey is HXFDGANWGDZHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c1-4-18-13(21)19(12(20)14(18,2)3)9-6-5-8(7-17)10(15)11(9)16/h5-6H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile?
2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile has a molecular weight of 325.80 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethyl-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 123524958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).