N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

C25H33N3O4S2 — CID 4948886

IUPACN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C25H33N3O4S2/c1-18(2)16-17-32-22-12-8-19(9-13-22)24(29)27-25(33)26-20-10-14-23(15-11-20)34(30,31)28-21-6-4-3-5-7-21/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H2,26,27,29,33)
InChIKeyPTYRLFXVKNOSOM-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.85
Rot. Bonds9

About N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4948886) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID4948886
Molecular FormulaC25H33N3O4S2
Molecular Weight503.69 g/mol
Exact Mass503.19
IUPAC NameN-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C25H33N3O4S2/c1-18(2)16-17-32-22-12-8-19(9-13-22)24(29)27-25(33)26-20-10-14-23(15-11-20)34(30,31)28-21-6-4-3-5-7-21/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H2,26,27,29,33)
InChIKeyPTYRLFXVKNOSOM-UHFFFAOYSA-N
XLogP4.85
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclohexylsulfamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17353443
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 1015213
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949021
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4949116
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4948886) is N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1.
What is the InChIKey of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is PTYRLFXVKNOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-18(2)16-17-32-22-12-8-19(9-13-22)24(29)27-25(33)26-20-10-14-23(15-11-20)34(30,31)28-21-6-4-3-5-7-21/h8-15,18,21,28H,3-7,16-17H2,1-2H3,(H2,26,27,29,33).
What are the key properties of N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 503.69 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4948886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).