1-methylquinoline-2-thione

C10H9NS — CID 741419

IUPAC1-methylquinoline-2-thione
SMILESCn1c(=S)ccc2ccccc21
InChIInChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKeyPBRBGUUOYSTUHP-UHFFFAOYSA-N
MW175.26 g/mol
LogP2.91
Rot. Bonds

About 1-methylquinoline-2-thione

1-methylquinoline-2-thione (PubChem CID 741419) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is 1-methylquinoline-2-thione.

Molecular Properties

Compound Name1-methylquinoline-2-thione
PubChem CID741419
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name1-methylquinoline-2-thione
SMILESCn1c(=S)ccc2ccccc21
InChIInChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKeyPBRBGUUOYSTUHP-UHFFFAOYSA-N
XLogP2.91
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-methylquinoline-2-thione?
The IUPAC name of 1-methylquinoline-2-thione (CID 741419) is 1-methylquinoline-2-thione.
What is the SMILES notation for 1-methylquinoline-2-thione?
The canonical SMILES for 1-methylquinoline-2-thione is Cn1c(=S)ccc2ccccc21.
What is the InChIKey of 1-methylquinoline-2-thione?
The InChIKey is PBRBGUUOYSTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3.
What are the key properties of 1-methylquinoline-2-thione?
1-methylquinoline-2-thione has a molecular weight of 175.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylquinoline-2-thione is sourced from PubChem (CID 741419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).