S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate

C16H15NO2S — CID 102048729

IUPACS-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C(N)=C/C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c1-19-13-9-7-12(8-10-13)15(17)11-16(18)20-14-5-3-2-4-6-14/h2-11H,17H2,1H3/b15-11-
InChIKeyIOOFXADJQDBREG-PTNGSMBKSA-N
MW285.37 g/mol
LogP3.31
Rot. Bonds4

About S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate

S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate (PubChem CID 102048729) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
PubChem CID102048729
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameS-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C(N)=C/C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H15NO2S/c1-19-13-9-7-12(8-10-13)15(17)11-16(18)20-14-5-3-2-4-6-14/h2-11H,17H2,1H3/b15-11-
InChIKeyIOOFXADJQDBREG-PTNGSMBKSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
(Z)-3-butylimino-1-(4-methoxyphenyl)-3-phenylprop-1-en-1-amine
CID 10968854
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
(Z)-3-(4-methoxyphenyl)-3-phenylselanylprop-2-enoic acid
CID 12615337
anisole;methyl 4-methoxybenzoate
CID 158093995
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132

Frequently Asked Questions

What is the IUPAC name of S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate?
The IUPAC name of S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate (CID 102048729) is S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate.
What is the SMILES notation for S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate?
The canonical SMILES for S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate is COc1ccc(/C(N)=C/C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate?
The InChIKey is IOOFXADJQDBREG-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-19-13-9-7-12(8-10-13)15(17)11-16(18)20-14-5-3-2-4-6-14/h2-11H,17H2,1H3/b15-11-.
What are the key properties of S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate?
S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate has a molecular weight of 285.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 102048729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).