(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide

C13H15FN2OS — CID 82104131

IUPAC(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CCC(N)=S)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2OS/c1-16(9-8-12(15)18)13(17)7-4-10-2-5-11(14)6-3-10/h2-7H,8-9H2,1H3,(H2,15,18)/b7-4+
InChIKeyZTOCGDVVVBPWSR-QPJJXVBHSA-N
MW266.34 g/mol
LogP1.97
Rot. Bonds5

About (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide

(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 82104131) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
PubChem CID82104131
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(CCC(N)=S)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2OS/c1-16(9-8-12(15)18)13(17)7-4-10-2-5-11(14)6-3-10/h2-7H,8-9H2,1H3,(H2,15,18)/b7-4+
InChIKeyZTOCGDVVVBPWSR-QPJJXVBHSA-N
XLogP1.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 82104135
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
CID 82104134
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167
(E)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 19460508
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
3-(dimethylamino)-N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 9417640

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide (CID 82104131) is (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide is CN(CCC(N)=S)C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is ZTOCGDVVVBPWSR-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-16(9-8-12(15)18)13(17)7-4-10-2-5-11(14)6-3-10/h2-7H,8-9H2,1H3,(H2,15,18)/b7-4+.
What are the key properties of (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 266.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 82104131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).