2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide

C25H25N3O3S — CID 4957718

IUPAC2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-31-20-13-9-12-19(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-17(2)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyAVMDEQWINWFRCO-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.70
Rot. Bonds7

About 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide

2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 4957718) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID4957718
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-31-20-13-9-12-19(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-17(2)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyAVMDEQWINWFRCO-UHFFFAOYSA-N
XLogP4.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.70
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-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
2-[(3-butan-2-yloxybenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 17149781
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 4957718) is 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is AVMDEQWINWFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-31-20-13-9-12-19(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-17(2)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide?
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 4957718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).