(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

C12H11N3O2S — CID 15257743

IUPAC(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NC(N)=S)cc1
InChIInChI=1S/C12H11N3O2S/c1-17-10-4-2-8(3-5-10)6-9(7-13)11(16)15-12(14)18/h2-6H,1H3,(H3,14,15,16,18)/b9-6+
InChIKeyJXQZMIZHVHROSX-RMKNXTFCSA-N
MW261.31 g/mol
LogP0.96
Rot. Bonds3

About (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 15257743) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID15257743
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NC(N)=S)cc1
InChIInChI=1S/C12H11N3O2S/c1-17-10-4-2-8(3-5-10)6-9(7-13)11(16)15-12(14)18/h2-6H,1H3,(H3,14,15,16,18)/b9-6+
InChIKeyJXQZMIZHVHROSX-RMKNXTFCSA-N
XLogP0.96
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(E)-2-cyano-N-(4,6-dimethoxypyrimidin-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 1207988
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165

Frequently Asked Questions

What is the IUPAC name of (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide (CID 15257743) is (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NC(N)=S)cc1.
What is the InChIKey of (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is JXQZMIZHVHROSX-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-10-4-2-8(3-5-10)6-9(7-13)11(16)15-12(14)18/h2-6H,1H3,(H3,14,15,16,18)/b9-6+.
What are the key properties of (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 261.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 15257743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).