N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C17H14FN3OS — CID 58965126

IUPACN-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCc1ccc(-n2c(C(=O)Nc3ccc(F)cc3)c[nH]c2=S)cc1
InChIInChI=1S/C17H14FN3OS/c1-11-2-8-14(9-3-11)21-15(10-19-17(21)23)16(22)20-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,23)(H,20,22)
InChIKeyNUIRIEJEJYAIIQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.23
Rot. Bonds3

About N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 58965126) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID58965126
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC NameN-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCc1ccc(-n2c(C(=O)Nc3ccc(F)cc3)c[nH]c2=S)cc1
InChIInChI=1S/C17H14FN3OS/c1-11-2-8-14(9-3-11)21-15(10-19-17(21)23)16(22)20-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,23)(H,20,22)
InChIKeyNUIRIEJEJYAIIQ-UHFFFAOYSA-N
XLogP4.23
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.23
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 N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 58965126) is N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is Cc1ccc(-n2c(C(=O)Nc3ccc(F)cc3)c[nH]c2=S)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is NUIRIEJEJYAIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-11-2-8-14(9-3-11)21-15(10-19-17(21)23)16(22)20-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,23)(H,20,22).
What are the key properties of N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 58965126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).