(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide

C14H16N2O2S — CID 6233109

IUPAC(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
SMILESC=CCNC(=S)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C14H16N2O2S/c1-3-10-15-14(19)16-13(17)9-8-11-6-4-5-7-12(11)18-2/h3-9H,1,10H2,2H3,(H2,15,16,17,19)/b9-8+
InChIKeyWHUTYOBBNMFJKF-CMDGGOBGSA-N
MW276.36 g/mol
LogP1.89
Rot. Bonds5

About (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide (PubChem CID 6233109) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
PubChem CID6233109
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
SMILESC=CCNC(=S)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C14H16N2O2S/c1-3-10-15-14(19)16-13(17)9-8-11-6-4-5-7-12(11)18-2/h3-9H,1,10H2,2H3,(H2,15,16,17,19)/b9-8+
InChIKeyWHUTYOBBNMFJKF-CMDGGOBGSA-N
XLogP1.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 3554271
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide (CID 6233109) is (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide is C=CCNC(=S)NC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide?
The InChIKey is WHUTYOBBNMFJKF-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-10-15-14(19)16-13(17)9-8-11-6-4-5-7-12(11)18-2/h3-9H,1,10H2,2H3,(H2,15,16,17,19)/b9-8+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide has a molecular weight of 276.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 6233109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).