3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide

C13H16N2O2S — CID 4957698

IUPAC3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1cccc(OCC)c1
InChIInChI=1S/C13H16N2O2S/c1-3-8-14-13(18)15-12(16)10-6-5-7-11(9-10)17-4-2/h3,5-7,9H,1,4,8H2,2H3,(H2,14,15,16,18)
InChIKeyJQJSIKBDHZYPCU-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.88
Rot. Bonds5

About 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide

3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide (PubChem CID 4957698) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
PubChem CID4957698
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1cccc(OCC)c1
InChIInChI=1S/C13H16N2O2S/c1-3-8-14-13(18)15-12(16)10-6-5-7-11(9-10)17-4-2/h3,5-7,9H,1,4,8H2,2H3,(H2,14,15,16,18)
InChIKeyJQJSIKBDHZYPCU-UHFFFAOYSA-N
XLogP1.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The IUPAC name of 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide (CID 4957698) is 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide.
What is the SMILES notation for 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The canonical SMILES for 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide is C=CCNC(=S)NC(=O)c1cccc(OCC)c1.
What is the InChIKey of 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The InChIKey is JQJSIKBDHZYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-8-14-13(18)15-12(16)10-6-5-7-11(9-10)17-4-2/h3,5-7,9H,1,4,8H2,2H3,(H2,14,15,16,18).
What are the key properties of 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide is sourced from PubChem (CID 4957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).