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

C20H20FN3OS — CID 25360228

IUPACN-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCCCc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FN3OS/c1-2-3-4-14-5-9-16(10-6-14)23-19(25)18-13-22-20(26)24(18)17-11-7-15(21)8-12-17/h5-13H,2-4H2,1H3,(H,22,26)(H,23,25)
InChIKeyPAVYVKOOIGGDID-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.27
Rot. Bonds6

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

N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 25360228) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID25360228
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCCCc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FN3OS/c1-2-3-4-14-5-9-16(10-6-14)23-19(25)18-13-22-20(26)24(18)17-11-7-15(21)8-12-17/h5-13H,2-4H2,1H3,(H,22,26)(H,23,25)
InChIKeyPAVYVKOOIGGDID-UHFFFAOYSA-N
XLogP5.27
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-3-(4-methylphenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 58965126
N-(3-ethylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17449995
N-(4-butylphenyl)-2,4-difluorobenzamide
CID 8961049
N-(3-fluorophenyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 29371383
ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 71117794
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549073
N-(6-methoxy-3-pyridinyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24539331
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
4-butyl-N-[4-[(2S)-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93124768
N-(4-butylphenyl)-2-fluoropyridine-4-carboxamide
CID 61294537
N-(4-butylphenyl)-4-fluoro-3-sulfanylbenzamide
CID 107022704

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 25360228) is N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is CCCCc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is PAVYVKOOIGGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-2-3-4-14-5-9-16(10-6-14)23-19(25)18-13-22-20(26)24(18)17-11-7-15(21)8-12-17/h5-13H,2-4H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 25360228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).