1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea

C12H14N4S — CID 1473019

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C12H14N4S/c1-7-8(2)15-11-6-9(16-12(17)13-3)4-5-10(11)14-7/h4-6H,1-3H3,(H2,13,16,17)
InChIKeyDFMCRUCOXYLFMY-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.16
Rot. Bonds1

About 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea

1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea (PubChem CID 1473019) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea
PubChem CID1473019
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C12H14N4S/c1-7-8(2)15-11-6-9(16-12(17)13-3)4-5-10(11)14-7/h4-6H,1-3H3,(H2,13,16,17)
InChIKeyDFMCRUCOXYLFMY-UHFFFAOYSA-N
XLogP2.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea (CID 1473019) is 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea is CNC(=S)Nc1ccc2nc(C)c(C)nc2c1.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea?
The InChIKey is DFMCRUCOXYLFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-7-8(2)15-11-6-9(16-12(17)13-3)4-5-10(11)14-7/h4-6H,1-3H3,(H2,13,16,17).
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea?
1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea has a molecular weight of 246.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-3-methylthiourea is sourced from PubChem (CID 1473019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).