N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C27H29N3O3S — CID 54781894

IUPACN-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)15-16-33-24-12-8-7-11-22(24)26(32)30-27(34)28-21-13-14-23(19(3)17-21)29-25(31)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)(H2,28,30,32,34)
InChIKeyOXFXOACBFNPAIT-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.80
Rot. Bonds8

About N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 54781894) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID54781894
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)15-16-33-24-12-8-7-11-22(24)26(32)30-27(34)28-21-13-14-23(19(3)17-21)29-25(31)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)(H2,28,30,32,34)
InChIKeyOXFXOACBFNPAIT-UHFFFAOYSA-N
XLogP5.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944514
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-(4-benzamidophenyl)-2-(3-methylbutoxy)benzamide
CID 17235412
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17099680
N-(3,4-dimethylphenyl)-2-[[2-(3-methylbutoxy)benzoyl]amino]benzamide
CID 4943608
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 54781894) is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is Cc1cc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is OXFXOACBFNPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18(2)15-16-33-24-12-8-7-11-22(24)26(32)30-27(34)28-21-13-14-23(19(3)17-21)29-25(31)20-9-5-4-6-10-20/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)(H2,28,30,32,34).
What are the key properties of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 475.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 54781894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).