N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide

C21H24FN3O3S2 — CID 4924314

IUPACN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O3S2/c1-25(18-5-3-2-4-6-18)30(27,28)19-13-11-17(12-14-19)23-21(29)24-20(26)15-7-9-16(22)10-8-15/h7-14,18H,2-6H2,1H3,(H2,23,24,26,29)
InChIKeyLTKPNXORYDSFIA-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.91
Rot. Bonds5

About N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 4924314) has the molecular formula C21H24FN3O3S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID4924314
Molecular FormulaC21H24FN3O3S2
Molecular Weight449.57 g/mol
Exact Mass449.12
IUPAC NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O3S2/c1-25(18-5-3-2-4-6-18)30(27,28)19-13-11-17(12-14-19)23-21(29)24-20(26)15-7-9-16(22)10-8-15/h7-14,18H,2-6H2,1H3,(H2,23,24,26,29)
InChIKeyLTKPNXORYDSFIA-UHFFFAOYSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(methyl)sulfamoyl]-N-(4-fluorophenyl)benzamide
CID 7656086
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 1015213
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-(methoxymethyl)benzamide
CID 46806930
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
4-[cyclopentyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 7656046
4-[cyclohexyl(methyl)sulfamoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 60616670
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958946
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653
2-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-fluorobenzamide
CID 31288662
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide (CID 4924314) is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is LTKPNXORYDSFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S2/c1-25(18-5-3-2-4-6-18)30(27,28)19-13-11-17(12-14-19)23-21(29)24-20(26)15-7-9-16(22)10-8-15/h7-14,18H,2-6H2,1H3,(H2,23,24,26,29).
What are the key properties of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide?
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 449.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 4924314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).