6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H18N2O2S — CID 51029696

IUPAC6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-2-4-14(5-3-11)18-17(22)19-7-6-12-8-15(20)16(21)9-13(12)10-19/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,18,22)
InChIKeySNZMVSATUPSZAX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.16
Rot. Bonds1

About 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 51029696) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID51029696
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCc3cc(O)c(O)cc3C2)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-2-4-14(5-3-11)18-17(22)19-7-6-12-8-15(20)16(21)9-13(12)10-19/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,18,22)
InChIKeySNZMVSATUPSZAX-UHFFFAOYSA-N
XLogP3.16
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.16
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 51029696) is 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Cc1ccc(NC(=S)N2CCc3cc(O)c(O)cc3C2)cc1.
What is the InChIKey of 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SNZMVSATUPSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-2-4-14(5-3-11)18-17(22)19-7-6-12-8-15(20)16(21)9-13(12)10-19/h2-5,8-9,20-21H,6-7,10H2,1H3,(H,18,22).
What are the key properties of 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 314.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 51029696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).