(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide

C15H20N2O3S — CID 93095178

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)NC(C)C)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-10(2)16-15(21)17-14(18)8-6-11-5-7-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H2,16,17,18,21)/b8-6-
InChIKeyMIJAXGAWVHETGP-VURMDHGXSA-N
MW308.40 g/mol
LogP2.12
Rot. Bonds5

About (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 93095178) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
PubChem CID93095178
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)NC(=S)NC(C)C)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-10(2)16-15(21)17-14(18)8-6-11-5-7-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H2,16,17,18,21)/b8-6-
InChIKeyMIJAXGAWVHETGP-VURMDHGXSA-N
XLogP2.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417
(E)-3-(3,4-dimethoxyphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6308412
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 54788609

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide (CID 93095178) is (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide is COc1ccc(/C=C\C(=O)NC(=S)NC(C)C)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is MIJAXGAWVHETGP-VURMDHGXSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(2)16-15(21)17-14(18)8-6-11-5-7-12(19-3)13(9-11)20-4/h5-10H,1-4H3,(H2,16,17,18,21)/b8-6-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide?
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 308.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 93095178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).