(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

C18H18N2O3S — CID 26619338

IUPAC(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCSc1ccc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-19(13-15-5-10-17(24-2)11-6-15)18(21)12-7-14-3-8-16(9-4-14)20(22)23/h3-12H,13H2,1-2H3/b12-7+
InChIKeyYICPFJKLEYEMOP-KPKJPENVSA-N
MW342.42 g/mol
LogP3.99
Rot. Bonds6

About (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 26619338) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID26619338
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCSc1ccc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-19(13-15-5-10-17(24-2)11-6-15)18(21)12-7-14-3-8-16(9-4-14)20(22)23/h3-12H,13H2,1-2H3/b12-7+
InChIKeyYICPFJKLEYEMOP-KPKJPENVSA-N
XLogP3.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
CID 71835130
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 30807995

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 26619338) is (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is CSc1ccc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YICPFJKLEYEMOP-KPKJPENVSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19(13-15-5-10-17(24-2)11-6-15)18(21)12-7-14-3-8-16(9-4-14)20(22)23/h3-12H,13H2,1-2H3/b12-7+.
What are the key properties of (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26619338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).