(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one

C17H17NOS — CID 13238136

IUPAC(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C17H17NOS/c1-13-8-10-14(11-9-13)16(19)12-17(20-2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3/b17-12-
InChIKeyKXTFDDLXEIMTOT-ATVHPVEESA-N
MW283.40 g/mol
LogP4.49
Rot. Bonds5

About (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one

(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 13238136) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID13238136
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C17H17NOS/c1-13-8-10-14(11-9-13)16(19)12-17(20-2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3/b17-12-
InChIKeyKXTFDDLXEIMTOT-ATVHPVEESA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
7-[[(Z)-3-(4-methylphenyl)-1-methylsulfanyl-3-oxoprop-1-enyl]amino]-2,4-dihydro-1H-isoquinolin-3-one
CID 161069206
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
CID 144688723
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
CID 4311429
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one (CID 13238136) is (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one is CS/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1.
What is the InChIKey of (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is KXTFDDLXEIMTOT-ATVHPVEESA-N. The full InChI is InChI=1S/C17H17NOS/c1-13-8-10-14(11-9-13)16(19)12-17(20-2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3/b17-12-.
What are the key properties of (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one?
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 283.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 13238136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).