(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one

C13H16FNOS — CID 154723342

IUPAC(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one
SMILESCCCN/C(=C\C(=O)c1ccc(F)cc1)SC
InChIInChI=1S/C13H16FNOS/c1-3-8-15-13(17-2)9-12(16)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3/b13-9+
InChIKeyXUYYUUMWBUSTCN-UKTHLTGXSA-N
MW253.34 g/mol
LogP3.21
Rot. Bonds6

About (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one (PubChem CID 154723342) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one
PubChem CID154723342
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one
SMILESCCCN/C(=C\C(=O)c1ccc(F)cc1)SC
InChIInChI=1S/C13H16FNOS/c1-3-8-15-13(17-2)9-12(16)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3/b13-9+
InChIKeyXUYYUUMWBUSTCN-UKTHLTGXSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.21
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

4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
1-N,4-N-bis[(E)-1-(4-fluorophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665274
4-[[2-(4-fluoroanilino)acetyl]amino]-N-propylbenzamide
CID 54813322
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
1-(4-fluorophenyl)-N-propylpropa-1,2-dien-1-amine
CID 176546647
(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 154723314
2-[[amino(propylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089279
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
2-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-N-propylacetamide
CID 62037415
1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
CID 1100946
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one (CID 154723342) is (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one is CCCN/C(=C\C(=O)c1ccc(F)cc1)SC.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one?
The InChIKey is XUYYUUMWBUSTCN-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-3-8-15-13(17-2)9-12(16)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3/b13-9+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one has a molecular weight of 253.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-methylsulfanyl-3-(propylamino)prop-2-en-1-one is sourced from PubChem (CID 154723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).