N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide

C16H15NO2S — CID 135985046

IUPACN-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESOc1ccc(C=CC(=S)NCc2ccccc2)cc1O
InChIInChI=1S/C16H15NO2S/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20)
InChIKeyXVVHTKKIFBURKT-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.23
Rot. Bonds4

About N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide

N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (PubChem CID 135985046) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
PubChem CID135985046
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameN-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESOc1ccc(C=CC(=S)NCc2ccccc2)cc1O
InChIInChI=1S/C16H15NO2S/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20)
InChIKeyXVVHTKKIFBURKT-UHFFFAOYSA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The IUPAC name of N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (CID 135985046) is N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is Oc1ccc(C=CC(=S)NCc2ccccc2)cc1O.
What is the InChIKey of N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The InChIKey is XVVHTKKIFBURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-14-8-6-12(10-15(14)19)7-9-16(20)17-11-13-4-2-1-3-5-13/h1-10,18-19H,11H2,(H,17,20).
What are the key properties of N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide has a molecular weight of 285.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 135985046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).