6-methyl-2H-isoquinoline-1-thione

C10H9NS — CID 89072910

IUPAC6-methyl-2H-isoquinoline-1-thione
SMILESCc1ccc2c(=S)[nH]ccc2c1
InChIInChI=1S/C10H9NS/c1-7-2-3-9-8(6-7)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKeyITWHUNFGCBDAQH-UHFFFAOYSA-N
MW175.26 g/mol
LogP3.21
Rot. Bonds

About 6-methyl-2H-isoquinoline-1-thione

6-methyl-2H-isoquinoline-1-thione (PubChem CID 89072910) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 6-methyl-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name6-methyl-2H-isoquinoline-1-thione
PubChem CID89072910
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name6-methyl-2H-isoquinoline-1-thione
SMILESCc1ccc2c(=S)[nH]ccc2c1
InChIInChI=1S/C10H9NS/c1-7-2-3-9-8(6-7)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKeyITWHUNFGCBDAQH-UHFFFAOYSA-N
XLogP3.21
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2H-isoquinoline-1-thione?
The IUPAC name of 6-methyl-2H-isoquinoline-1-thione (CID 89072910) is 6-methyl-2H-isoquinoline-1-thione.
What is the SMILES notation for 6-methyl-2H-isoquinoline-1-thione?
The canonical SMILES for 6-methyl-2H-isoquinoline-1-thione is Cc1ccc2c(=S)[nH]ccc2c1.
What is the InChIKey of 6-methyl-2H-isoquinoline-1-thione?
The InChIKey is ITWHUNFGCBDAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-7-2-3-9-8(6-7)4-5-11-10(9)12/h2-6H,1H3,(H,11,12).
What are the key properties of 6-methyl-2H-isoquinoline-1-thione?
6-methyl-2H-isoquinoline-1-thione has a molecular weight of 175.26 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2H-isoquinoline-1-thione is sourced from PubChem (CID 89072910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).