N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C29H25N3O3S — CID 4956837

IUPACN-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3S/c33-27(22-15-17-24(18-16-22)35-20-19-21-9-3-1-4-10-21)32-29(36)31-26-14-8-7-13-25(26)28(34)30-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,30,34)(H2,31,32,33,36)
InChIKeyNUXGIAQOBCQLMW-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.69
Rot. Bonds8

About N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4956837) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4956837
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC NameN-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3S/c33-27(22-15-17-24(18-16-22)35-20-19-21-9-3-1-4-10-21)32-29(36)31-26-14-8-7-13-25(26)28(34)30-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,30,34)(H2,31,32,33,36)
InChIKeyNUXGIAQOBCQLMW-UHFFFAOYSA-N
XLogP5.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]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-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 4956837) is N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is NUXGIAQOBCQLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c33-27(22-15-17-24(18-16-22)35-20-19-21-9-3-1-4-10-21)32-29(36)31-26-14-8-7-13-25(26)28(34)30-23-11-5-2-6-12-23/h1-18H,19-20H2,(H,30,34)(H2,31,32,33,36).
What are the key properties of N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 495.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).