N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide

C24H23N3O3S — CID 4957707

IUPACN-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H23N3O3S/c1-2-30-19-12-8-11-18(15-19)22(28)27-24(31)26-21-14-7-6-13-20(21)23(29)25-16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyINUHGTBHEJORKU-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.14
Rot. Bonds7

About N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide

N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4957707) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4957707
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C24H23N3O3S/c1-2-30-19-12-8-11-18(15-19)22(28)27-24(31)26-21-14-7-6-13-20(21)23(29)25-16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyINUHGTBHEJORKU-UHFFFAOYSA-N
XLogP4.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-benzyl-2-[(3-ethoxybenzoyl)amino]benzamide
CID 4957453
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
N-benzyl-2-[(3-propoxybenzoyl)amino]benzamide
CID 4960084
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide (CID 4957707) is N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is INUHGTBHEJORKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-30-19-12-8-11-18(15-19)22(28)27-24(31)26-21-14-7-6-13-20(21)23(29)25-16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide?
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 433.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).