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

C12H15NS — CID 144945001

IUPACethane;6-methyl-2H-isoquinoline-1-thione
SMILESCC.Cc1ccc2c(=S)[nH]ccc2c1
InChIInChI=1S/C10H9NS.C2H6/c1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-2/h2-6H,1H3,(H,11,12);1-2H3
InChIKeyAPIPSZIKVCYQKJ-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.23
Rot. Bonds

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

ethane;6-methyl-2H-isoquinoline-1-thione (PubChem CID 144945001) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is ethane;6-methyl-2H-isoquinoline-1-thione.

Molecular Properties

Compound Nameethane;6-methyl-2H-isoquinoline-1-thione
PubChem CID144945001
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Nameethane;6-methyl-2H-isoquinoline-1-thione
SMILESCC.Cc1ccc2c(=S)[nH]ccc2c1
InChIInChI=1S/C10H9NS.C2H6/c1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-2/h2-6H,1H3,(H,11,12);1-2H3
InChIKeyAPIPSZIKVCYQKJ-UHFFFAOYSA-N
XLogP4.23
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.23
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 ethane;6-methyl-2H-isoquinoline-1-thione?
The IUPAC name of ethane;6-methyl-2H-isoquinoline-1-thione (CID 144945001) is ethane;6-methyl-2H-isoquinoline-1-thione.
What is the SMILES notation for ethane;6-methyl-2H-isoquinoline-1-thione?
The canonical SMILES for ethane;6-methyl-2H-isoquinoline-1-thione is CC.Cc1ccc2c(=S)[nH]ccc2c1.
What is the InChIKey of ethane;6-methyl-2H-isoquinoline-1-thione?
The InChIKey is APIPSZIKVCYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS.C2H6/c1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-2/h2-6H,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;6-methyl-2H-isoquinoline-1-thione?
ethane;6-methyl-2H-isoquinoline-1-thione has a molecular weight of 205.33 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2H-isoquinoline-1-thione is sourced from PubChem (CID 144945001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).