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

C17H14N2O2S — CID 3001937

IUPACN-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(O)c(O)c1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)
InChIKeyLUTZHABJDHBKMM-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.12
Rot. Bonds4

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

N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (PubChem CID 3001937) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
PubChem CID3001937
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC NameN-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(O)c(O)c1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H14N2O2S/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)
InChIKeyLUTZHABJDHBKMM-UHFFFAOYSA-N
XLogP3.12
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The IUPAC name of N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide (CID 3001937) is N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is N#CC(=Cc1ccc(O)c(O)c1)C(=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
The InChIKey is LUTZHABJDHBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22).
What are the key properties of N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide?
N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide has a molecular weight of 310.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 3001937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).