3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide

C13H16N2O3S — CID 18822898

IUPAC3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O3S/c1-4-7-14-13(19)15-12(16)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,19)
InChIKeyLJLUPEKCTMDWHL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.49
Rot. Bonds5

About 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide

3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide (PubChem CID 18822898) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
PubChem CID18822898
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16N2O3S/c1-4-7-14-13(19)15-12(16)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,19)
InChIKeyLJLUPEKCTMDWHL-UHFFFAOYSA-N
XLogP1.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4-dimethoxy-N-[2-oxo-2-(prop-2-enylamino)ethyl]benzamide
CID 35018344
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4957698
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
4-fluoro-3-methoxy-N-prop-2-enylbenzamide
CID 80948629
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
3,5-dichloro-N-(prop-2-enylcarbamothioyl)benzamide
CID 17133810

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide (CID 18822898) is 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide is C=CCNC(=S)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
The InChIKey is LJLUPEKCTMDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-7-14-13(19)15-12(16)9-5-6-10(17-2)11(8-9)18-3/h4-6,8H,1,7H2,2-3H3,(H2,14,15,16,19).
What are the key properties of 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide?
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide has a molecular weight of 280.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide is sourced from PubChem (CID 18822898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).