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

C26H29N3O4S2 — CID 4949116

IUPAC4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H29N3O4S2/c1-19(2)17-18-33-23-13-9-20(10-14-23)25(30)28-26(34)27-21-11-15-24(16-12-21)35(31,32)29(3)22-7-5-4-6-8-22/h4-16,19H,17-18H2,1-3H3,(H2,27,28,30,34)
InChIKeyFALYYPAAQXWANZ-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.06
Rot. Bonds9

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

4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4949116) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4949116
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H29N3O4S2/c1-19(2)17-18-33-23-13-9-20(10-14-23)25(30)28-26(34)27-21-11-15-24(16-12-21)35(31,32)29(3)22-7-5-4-6-8-22/h4-16,19H,17-18H2,1-3H3,(H2,27,28,30,34)
InChIKeyFALYYPAAQXWANZ-UHFFFAOYSA-N
XLogP5.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956802
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948886
N-methyl-4-[[4-(3-methylbutoxy)benzoyl]amino]-N-phenylbenzamide
CID 17230240
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112832

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4949116) is 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is FALYYPAAQXWANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-19(2)17-18-33-23-13-9-20(10-14-23)25(30)28-26(34)27-21-11-15-24(16-12-21)35(31,32)29(3)22-7-5-4-6-8-22/h4-16,19H,17-18H2,1-3H3,(H2,27,28,30,34).
What are the key properties of 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).