1-methylsulfanyl-1-quinolin-2-ylguanidine

C11H12N4S — CID 148919999

IUPAC1-methylsulfanyl-1-quinolin-2-ylguanidine
SMILES[H]/N=C(\N)N(SC)c1ccc2ccccc2n1
InChIInChI=1S/C11H12N4S/c1-16-15(11(12)13)10-7-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H3,12,13)
InChIKeyQCSKZYAFUXXACQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.21
Rot. Bonds2

About 1-methylsulfanyl-1-quinolin-2-ylguanidine

1-methylsulfanyl-1-quinolin-2-ylguanidine (PubChem CID 148919999) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-methylsulfanyl-1-quinolin-2-ylguanidine.

Molecular Properties

Compound Name1-methylsulfanyl-1-quinolin-2-ylguanidine
PubChem CID148919999
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-methylsulfanyl-1-quinolin-2-ylguanidine
SMILES[H]/N=C(\N)N(SC)c1ccc2ccccc2n1
InChIInChI=1S/C11H12N4S/c1-16-15(11(12)13)10-7-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H3,12,13)
InChIKeyQCSKZYAFUXXACQ-UHFFFAOYSA-N
XLogP2.21
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-1-quinolin-2-ylguanidine?
The IUPAC name of 1-methylsulfanyl-1-quinolin-2-ylguanidine (CID 148919999) is 1-methylsulfanyl-1-quinolin-2-ylguanidine.
What is the SMILES notation for 1-methylsulfanyl-1-quinolin-2-ylguanidine?
The canonical SMILES for 1-methylsulfanyl-1-quinolin-2-ylguanidine is [H]/N=C(\N)N(SC)c1ccc2ccccc2n1.
What is the InChIKey of 1-methylsulfanyl-1-quinolin-2-ylguanidine?
The InChIKey is QCSKZYAFUXXACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-16-15(11(12)13)10-7-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H3,12,13).
What are the key properties of 1-methylsulfanyl-1-quinolin-2-ylguanidine?
1-methylsulfanyl-1-quinolin-2-ylguanidine has a molecular weight of 232.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-quinolin-2-ylguanidine is sourced from PubChem (CID 148919999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).