3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide

C24H23N3O3S — CID 26164999

IUPAC3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C24H23N3O3S/c1-3-30-21-12-10-17(11-13-21)22(28)27-24(31)26-20-9-5-7-18(15-20)23(29)25-19-8-4-6-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,29)(H2,26,27,28,31)
InChIKeyDIFSQXXZILMPDW-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.77
Rot. Bonds6

About 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide

3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide (PubChem CID 26164999) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
PubChem CID26164999
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1
InChIInChI=1S/C24H23N3O3S/c1-3-30-21-12-10-17(11-13-21)22(28)27-24(31)26-20-9-5-7-18(15-20)23(29)25-19-8-4-6-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,29)(H2,26,27,28,31)
InChIKeyDIFSQXXZILMPDW-UHFFFAOYSA-N
XLogP4.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.77
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

3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
3-[(4-ethoxybenzoyl)amino]-N-methylbenzamide
CID 17233089
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide?
The IUPAC name of 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide (CID 26164999) is 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3cccc(C)c3)c2)cc1.
What is the InChIKey of 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide?
The InChIKey is DIFSQXXZILMPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-3-30-21-12-10-17(11-13-21)22(28)27-24(31)26-20-9-5-7-18(15-20)23(29)25-19-8-4-6-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide?
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide has a molecular weight of 433.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 26164999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).