1H-isoquinolin-2-ylcarbamothioic S-acid

C10H10N2OS — CID 90950749

IUPAC1H-isoquinolin-2-ylcarbamothioic S-acid
SMILESO=C(S)NN1C=Cc2ccccc2C1
InChIInChI=1S/C10H10N2OS/c13-10(14)11-12-6-5-8-3-1-2-4-9(8)7-12/h1-6H,7H2,(H2,11,13,14)
InChIKeyQVUABKJLQYKHEX-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.03
Rot. Bonds1

About 1H-isoquinolin-2-ylcarbamothioic S-acid

1H-isoquinolin-2-ylcarbamothioic S-acid (PubChem CID 90950749) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 1H-isoquinolin-2-ylcarbamothioic S-acid.

Molecular Properties

Compound Name1H-isoquinolin-2-ylcarbamothioic S-acid
PubChem CID90950749
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name1H-isoquinolin-2-ylcarbamothioic S-acid
SMILESO=C(S)NN1C=Cc2ccccc2C1
InChIInChI=1S/C10H10N2OS/c13-10(14)11-12-6-5-8-3-1-2-4-9(8)7-12/h1-6H,7H2,(H2,11,13,14)
InChIKeyQVUABKJLQYKHEX-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1H-isoquinolin-2-amine
CID 89267020
N-pyridin-2-yl-1H-isoquinolin-2-amine
CID 19595286
1H-isoquinolin-2-yl carbamate
CID 151878845
2-(1H-isoquinolin-2-yl)acetamide
CID 22641902
N'-benzoyl-1H-isoquinoline-2-carbohydrazide
CID 54109174
N-(1H-isoquinoline-2-carbonylamino)formamide
CID 20705871
1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-(1H-isoquinolin-2-yl)urea
CID 150101123
cyclopentyl(1H-isoquinolin-2-yl)methanone
CID 69095892
2-methyl-1H-isoquinoline;hydrochloride
CID 173000656
N'-(4-fluorophenyl)-1H-isoquinoline-2-carbohydrazide
CID 90791739
1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
CID 67836198
iridium;tris(2-phenyl-1H-isoquinoline)
CID 158402559

Frequently Asked Questions

What is the IUPAC name of 1H-isoquinolin-2-ylcarbamothioic S-acid?
The IUPAC name of 1H-isoquinolin-2-ylcarbamothioic S-acid (CID 90950749) is 1H-isoquinolin-2-ylcarbamothioic S-acid.
What is the SMILES notation for 1H-isoquinolin-2-ylcarbamothioic S-acid?
The canonical SMILES for 1H-isoquinolin-2-ylcarbamothioic S-acid is O=C(S)NN1C=Cc2ccccc2C1.
What is the InChIKey of 1H-isoquinolin-2-ylcarbamothioic S-acid?
The InChIKey is QVUABKJLQYKHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10(14)11-12-6-5-8-3-1-2-4-9(8)7-12/h1-6H,7H2,(H2,11,13,14).
What are the key properties of 1H-isoquinolin-2-ylcarbamothioic S-acid?
1H-isoquinolin-2-ylcarbamothioic S-acid has a molecular weight of 206.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isoquinolin-2-ylcarbamothioic S-acid is sourced from PubChem (CID 90950749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).