2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide

C19H21N3O3S — CID 4957748

IUPAC2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC)c1
InChIInChI=1S/C19H21N3O3S/c1-3-20-18(24)15-10-5-6-11-16(15)21-19(26)22-17(23)13-8-7-9-14(12-13)25-4-2/h5-12H,3-4H2,1-2H3,(H,20,24)(H2,21,22,23,26)
InChIKeyFZCSMTZARDFXIL-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.96
Rot. Bonds6

About 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide

2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide (PubChem CID 4957748) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
PubChem CID4957748
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC)c1
InChIInChI=1S/C19H21N3O3S/c1-3-20-18(24)15-10-5-6-11-16(15)21-19(26)22-17(23)13-8-7-9-14(12-13)25-4-2/h5-12H,3-4H2,1-2H3,(H,20,24)(H2,21,22,23,26)
InChIKeyFZCSMTZARDFXIL-UHFFFAOYSA-N
XLogP2.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.96
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

N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
2-[(3-butoxybenzoyl)amino]-N-ethylbenzamide
CID 4956581
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The IUPAC name of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide (CID 4957748) is 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide.
What is the SMILES notation for 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The canonical SMILES for 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide is CCNC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC)c1.
What is the InChIKey of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The InChIKey is FZCSMTZARDFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-20-18(24)15-10-5-6-11-16(15)21-19(26)22-17(23)13-8-7-9-14(12-13)25-4-2/h5-12H,3-4H2,1-2H3,(H,20,24)(H2,21,22,23,26).
What are the key properties of 2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide has a molecular weight of 371.46 g/mol, XLogP of 2.96, 6 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-ethylbenzamide is sourced from PubChem (CID 4957748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).