(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide

C18H19NOS — CID 67997746

IUPAC(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C=C/Sc2ccccc2)cc1
InChIInChI=1S/C18H19NOS/c1-14(2)15-8-10-16(11-9-15)19-18(20)12-13-21-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,19,20)/b13-12+
InChIKeyQSBMXGHUOOHPQI-OUKQBFOZSA-N
MW297.42 g/mol
LogP5.05
Rot. Bonds5

About (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide

(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 67997746) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID67997746
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C=C/Sc2ccccc2)cc1
InChIInChI=1S/C18H19NOS/c1-14(2)15-8-10-16(11-9-15)19-18(20)12-13-21-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,19,20)/b13-12+
InChIKeyQSBMXGHUOOHPQI-OUKQBFOZSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-methylphenyl)-3-phenylsulfanylprop-2-enamide
CID 84925586
(E)-4-oxo-N-phenyl-4-(4-propan-2-ylphenyl)but-2-enamide
CID 71654019
(E)-N-phenyl-3-propan-2-ylsulfanylprop-2-enamide
CID 69128150
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484
N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enamide
CID 90954508
N-(2-methoxyphenyl)-4-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzamide
CID 9083670
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901896
(E)-N-(2,3-dimethylphenyl)-3-phenylsulfanylprop-2-enamide
CID 9069905
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 67997746) is (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)/C=C/Sc2ccccc2)cc1.
What is the InChIKey of (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is QSBMXGHUOOHPQI-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H19NOS/c1-14(2)15-8-10-16(11-9-15)19-18(20)12-13-21-17-6-4-3-5-7-17/h3-14H,1-2H3,(H,19,20)/b13-12+.
What are the key properties of (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 297.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyl-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 67997746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).