3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

C16H13Cl3N2O2S — CID 4957662

IUPAC3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O2S/c1-2-23-10-5-3-4-9(6-10)15(22)21-16(24)20-14-8-12(18)11(17)7-13(14)19/h3-8H,2H2,1H3,(H2,20,21,22,24)
InChIKeyWBSSHMWWTQUGSO-UHFFFAOYSA-N
MW403.72 g/mol
LogP5.17
Rot. Bonds4

About 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (PubChem CID 4957662) has the molecular formula C16H13Cl3N2O2S and a molecular weight of 403.72 g/mol. Its IUPAC name is 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
PubChem CID4957662
Molecular FormulaC16H13Cl3N2O2S
Molecular Weight403.72 g/mol
Exact Mass401.98
IUPAC Name3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3N2O2S/c1-2-23-10-5-3-4-9(6-10)15(22)21-16(24)20-14-8-12(18)11(17)7-13(14)19/h3-8H,2H2,1H3,(H2,20,21,22,24)
InChIKeyWBSSHMWWTQUGSO-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.72
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
3-ethoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 790473
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (CID 4957662) is 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The InChIKey is WBSSHMWWTQUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O2S/c1-2-23-10-5-3-4-9(6-10)15(22)21-16(24)20-14-8-12(18)11(17)7-13(14)19/h3-8H,2H2,1H3,(H2,20,21,22,24).
What are the key properties of 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide has a molecular weight of 403.72 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4957662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).