N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide

C17H18N2O2S — CID 1226913

IUPACN-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-7-5-4-6-14(15)18-17(22)19-16(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyKTEJWPGSCXMGLB-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.52
Rot. Bonds4

About N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide

N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 1226913) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID1226913
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-7-5-4-6-14(15)18-17(22)19-16(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyKTEJWPGSCXMGLB-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.52
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-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 3680959
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
N-(2-ethoxyphenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 94291772
N-[(2-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 1226907
N-[(2,5-diethoxyphenyl)carbamothioyl]benzamide
CID 13003888
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
2,4-dichloro-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 1226903

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide (CID 1226913) is N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide is CCOc1ccccc1NC(=S)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is KTEJWPGSCXMGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-21-15-7-5-4-6-14(15)18-17(22)19-16(20)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide?
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 1226913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).