6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C19H20N2O2S — CID 130446604

IUPAC6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-2-9-20-19(24)21-10-8-14-11-16(22)17(23)12-15(14)18(21)13-6-4-3-5-7-13/h2-7,11-12,18,22-23H,1,8-10H2,(H,20,24)
InChIKeyHRGVAWZLXGNHIC-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.11
Rot. Bonds3

About 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 130446604) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID130446604
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-2-9-20-19(24)21-10-8-14-11-16(22)17(23)12-15(14)18(21)13-6-4-3-5-7-13/h2-7,11-12,18,22-23H,1,8-10H2,(H,20,24)
InChIKeyHRGVAWZLXGNHIC-UHFFFAOYSA-N
XLogP3.11
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 130446604) is 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is C=CCNC(=S)N1CCc2cc(O)c(O)cc2C1c1ccccc1.
What is the InChIKey of 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is HRGVAWZLXGNHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-2-9-20-19(24)21-10-8-14-11-16(22)17(23)12-15(14)18(21)13-6-4-3-5-7-13/h2-7,11-12,18,22-23H,1,8-10H2,(H,20,24).
What are the key properties of 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 340.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-1-phenyl-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 130446604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).