N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C21H23FN4O3S2 — CID 24549148

IUPACN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30)
InChIKeyPGDHZGFFVOGRLA-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.63
Rot. Bonds8

About N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24549148) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24549148
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30)
InChIKeyPGDHZGFFVOGRLA-UHFFFAOYSA-N
XLogP3.63
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24549148) is N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is PGDHZGFFVOGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-3-25(4-2)31(28,29)18-11-5-15(6-12-18)13-23-20(27)19-14-24-21(30)26(19)17-9-7-16(22)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)(H,24,30).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).