6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C10H12N2O2S — CID 130474626

IUPAC6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESNC(=S)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H12N2O2S/c11-10(15)12-2-1-6-3-8(13)9(14)4-7(6)5-12/h3-4,13-14H,1-2,5H2,(H2,11,15)
InChIKeyIBSKKJGUZGRFFL-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.70
Rot. Bonds

About 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 130474626) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID130474626
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESNC(=S)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H12N2O2S/c11-10(15)12-2-1-6-3-8(13)9(14)4-7(6)5-12/h3-4,13-14H,1-2,5H2,(H2,11,15)
InChIKeyIBSKKJGUZGRFFL-UHFFFAOYSA-N
XLogP0.70
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.70
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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Related Compounds

6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51029696
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 23621205
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
7-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84703157
2-(4-fluorophenyl)ethyl 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68842589
7-amino-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84656604
2-bromo-1,3,4,5-tetrahydro-2-benzazepine-7,8-diol
CID 58602618
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 77053836
3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one
CID 68916394
2,3-dihydro-1H-indene-5,6-diol
CID 13058959

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 130474626) is 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is NC(=S)N1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is IBSKKJGUZGRFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-10(15)12-2-1-6-3-8(13)9(14)4-7(6)5-12/h3-4,13-14H,1-2,5H2,(H2,11,15).
What are the key properties of 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 224.28 g/mol, XLogP of 0.70, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 130474626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).