N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide

C17H17ClN2O2S — CID 17194426

IUPACN-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O2S/c1-2-22-14-8-5-7-12(10-14)16(21)20-17(23)19-11-13-6-3-4-9-15(13)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23)
InChIKeyMLGPAOQQIISNNE-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide

N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide (PubChem CID 17194426) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
PubChem CID17194426
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC NameN-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O2S/c1-2-22-14-8-5-7-12(10-14)16(21)20-17(23)19-11-13-6-3-4-9-15(13)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23)
InChIKeyMLGPAOQQIISNNE-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-ethoxybenzamide
CID 2971835
methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
CID 17194463
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4957698
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
N-[(2-chlorophenyl)methyl]-3-(2-methylprop-2-enoxy)benzamide
CID 17194215
3-(2-amino-2-oxoethoxy)-N-[(2-chlorophenyl)methyl]benzamide
CID 35558245
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide (CID 17194426) is N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1.
What is the InChIKey of N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide?
The InChIKey is MLGPAOQQIISNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-2-22-14-8-5-7-12(10-14)16(21)20-17(23)19-11-13-6-3-4-9-15(13)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide?
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide has a molecular weight of 348.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17194426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).