N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide

C23H31N3O3S2 — CID 4958972

IUPACN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C23H31N3O3S2/c1-4-5-6-7-8-12-21(27)25-23(30)24-19-13-15-20(16-14-19)31(28,29)26-22-17(2)10-9-11-18(22)3/h9-11,13-16,26H,4-8,12H2,1-3H3,(H2,24,25,27,30)
InChIKeyOCBZCLKCHOJEPV-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.28
Rot. Bonds10

About N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide

N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide (PubChem CID 4958972) has the molecular formula C23H31N3O3S2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
PubChem CID4958972
Molecular FormulaC23H31N3O3S2
Molecular Weight461.65 g/mol
Exact Mass461.18
IUPAC NameN-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C23H31N3O3S2/c1-4-5-6-7-8-12-21(27)25-23(30)24-19-13-15-20(16-14-19)31(28,29)26-22-17(2)10-9-11-18(22)3/h9-11,13-16,26H,4-8,12H2,1-3H3,(H2,24,25,27,30)
InChIKeyOCBZCLKCHOJEPV-UHFFFAOYSA-N
XLogP5.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
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-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 54789393
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4934132
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153
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-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide (CID 4958972) is N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
The InChIKey is OCBZCLKCHOJEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S2/c1-4-5-6-7-8-12-21(27)25-23(30)24-19-13-15-20(16-14-19)31(28,29)26-22-17(2)10-9-11-18(22)3/h9-11,13-16,26H,4-8,12H2,1-3H3,(H2,24,25,27,30).
What are the key properties of N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide?
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide has a molecular weight of 461.65 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 4958972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).