[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone

C18H14ClFN2OS — CID 50743933

IUPAC[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)N=C(c2cccc(Cl)c2)C(=S)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-18(2)21-15(12-4-3-5-13(19)10-12)17(24)22(18)16(23)11-6-8-14(20)9-7-11/h3-10H,1-2H3
InChIKeyYRCIKJCLRWRJBS-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.49
Rot. Bonds2

About [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone

[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 50743933) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
PubChem CID50743933
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)N=C(c2cccc(Cl)c2)C(=S)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2OS/c1-18(2)21-15(12-4-3-5-13(19)10-12)17(24)22(18)16(23)11-6-8-14(20)9-7-11/h3-10H,1-2H3
InChIKeyYRCIKJCLRWRJBS-UHFFFAOYSA-N
XLogP4.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.49
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 [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone (CID 50743933) is [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone is CC1(C)N=C(c2cccc(Cl)c2)C(=S)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is YRCIKJCLRWRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c1-18(2)21-15(12-4-3-5-13(19)10-12)17(24)22(18)16(23)11-6-8-14(20)9-7-11/h3-10H,1-2H3.
What are the key properties of [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone?
[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 360.84 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 50743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).