3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine

C12H13N3S — CID 119094636

IUPAC3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine
SMILESC=CCNc1nc2ccccc2nc1SC
InChIInChI=1S/C12H13N3S/c1-3-8-13-11-12(16-2)15-10-7-5-4-6-9(10)14-11/h3-7H,1,8H2,2H3,(H,13,14)
InChIKeyQEKFTHPNSQBJIM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.95
Rot. Bonds4

About 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine

3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine (PubChem CID 119094636) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine
PubChem CID119094636
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine
SMILESC=CCNc1nc2ccccc2nc1SC
InChIInChI=1S/C12H13N3S/c1-3-8-13-11-12(16-2)15-10-7-5-4-6-9(10)14-11/h3-7H,1,8H2,2H3,(H,13,14)
InChIKeyQEKFTHPNSQBJIM-UHFFFAOYSA-N
XLogP2.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine?
The IUPAC name of 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine (CID 119094636) is 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine.
What is the SMILES notation for 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine?
The canonical SMILES for 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine is C=CCNc1nc2ccccc2nc1SC.
What is the InChIKey of 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine?
The InChIKey is QEKFTHPNSQBJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-8-13-11-12(16-2)15-10-7-5-4-6-9(10)14-11/h3-7H,1,8H2,2H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine?
3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine has a molecular weight of 231.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-prop-2-enylquinoxalin-2-amine is sourced from PubChem (CID 119094636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).