3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide

C19H18FN3OS — CID 2095806

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H18FN3OS/c1-11-8-12(2)17(13(3)9-11)22-18(24)16-10-21-19(25)23(16)15-6-4-14(20)5-7-15/h4-10H,1-3H3,(H,21,25)(H,22,24)
InChIKeyJYSKWRKUFXYDDU-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.85
Rot. Bonds3

About 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide

3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide (PubChem CID 2095806) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide
PubChem CID2095806
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide
SMILESCc1cc(C)c(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H18FN3OS/c1-11-8-12(2)17(13(3)9-11)22-18(24)16-10-21-19(25)23(16)15-6-4-14(20)5-7-15/h4-10H,1-3H3,(H,21,25)(H,22,24)
InChIKeyJYSKWRKUFXYDDU-UHFFFAOYSA-N
XLogP4.85
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
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 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide (CID 2095806) is 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide is Cc1cc(C)c(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide?
The InChIKey is JYSKWRKUFXYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-11-8-12(2)17(13(3)9-11)22-18(24)16-10-21-19(25)23(16)15-6-4-14(20)5-7-15/h4-10H,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide?
3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-N-(2,4,6-trimethylphenyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 2095806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).