2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

C18H18N2O2S — CID 17086820

IUPAC2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H18N2O2S/c1-3-11-22-15-9-6-8-14(12-15)19-18(23)20-17(21)16-10-5-4-7-13(16)2/h3-10,12H,1,11H2,2H3,(H2,19,20,21,23)
InChIKeyZHLRMFPHSRGFPN-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.69
Rot. Bonds5

About 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086820) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17086820
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIInChI=1S/C18H18N2O2S/c1-3-11-22-15-9-6-8-14(12-15)19-18(23)20-17(21)16-10-5-4-7-13(16)2/h3-10,12H,1,11H2,2H3,(H2,19,20,21,23)
InChIKeyZHLRMFPHSRGFPN-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.69
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'}

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Related Compounds

2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100686614
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
2-fluoro-N-(3-prop-2-enoxyphenyl)benzamide
CID 6461638
N-(3-prop-2-enoxyphenyl)-2-propoxybenzamide
CID 17086740
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17086820) is 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1cccc(NC(=S)NC(=O)c2ccccc2C)c1.
What is the InChIKey of 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is ZHLRMFPHSRGFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-11-22-15-9-6-8-14(12-15)19-18(23)20-17(21)16-10-5-4-7-13(16)2/h3-10,12H,1,11H2,2H3,(H2,19,20,21,23).
What are the key properties of 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 326.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).