3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide

C17H18N2O2S — CID 883436

IUPAC3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-9-5-7-13(11-15)16(20)19-17(22)18-14-8-4-6-12(2)10-14/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyHCAUFUQQPBGKTA-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.52
Rot. Bonds4

About 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide

3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide (PubChem CID 883436) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
PubChem CID883436
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H18N2O2S/c1-3-21-15-9-5-7-13(11-15)16(20)19-17(22)18-14-8-4-6-12(2)10-14/h4-11H,3H2,1-2H3,(H2,18,19,20,22)
InChIKeyHCAUFUQQPBGKTA-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-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide (CID 883436) is 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1.
What is the InChIKey of 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The InChIKey is HCAUFUQQPBGKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-21-15-9-5-7-13(11-15)16(20)19-17(22)18-14-8-4-6-12(2)10-14/h4-11H,3H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide 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 3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 883436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).