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

C22H35N3O3S2 — CID 4958946

IUPACN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C22H35N3O3S2/c1-3-4-5-6-10-13-21(26)24-22(29)23-18-14-16-20(17-15-18)30(27,28)25(2)19-11-8-7-9-12-19/h14-17,19H,3-13H2,1-2H3,(H2,23,24,26,29)
InChIKeyFNYBJXQEZKXUHR-UHFFFAOYSA-N
MW453.67 g/mol
LogP4.81
Rot. Bonds10

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

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide (PubChem CID 4958946) has the molecular formula C22H35N3O3S2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
PubChem CID4958946
Molecular FormulaC22H35N3O3S2
Molecular Weight453.67 g/mol
Exact Mass453.21
IUPAC NameN-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIInChI=1S/C22H35N3O3S2/c1-3-4-5-6-10-13-21(26)24-22(29)23-18-14-16-20(17-15-18)30(27,28)25(2)19-11-8-7-9-12-19/h14-17,19H,3-13H2,1-2H3,(H2,23,24,26,29)
InChIKeyFNYBJXQEZKXUHR-UHFFFAOYSA-N
XLogP4.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 4924314
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 54789393
4-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1266303
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958972
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide (CID 4958946) is N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The InChIKey is FNYBJXQEZKXUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S2/c1-3-4-5-6-10-13-21(26)24-22(29)23-18-14-16-20(17-15-18)30(27,28)25(2)19-11-8-7-9-12-19/h14-17,19H,3-13H2,1-2H3,(H2,23,24,26,29).
What are the key properties of N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide has a molecular weight of 453.67 g/mol, XLogP of 4.81, 10 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]octanamide is sourced from PubChem (CID 4958946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).