3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea

C19H20N4OS — CID 2212711

IUPAC3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(N(C)C(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIInChI=1S/C19H20N4OS/c1-12-13(2)21-18-11-14(5-10-17(18)20-12)22-19(25)23(3)15-6-8-16(24-4)9-7-15/h5-11H,1-4H3,(H,22,25)
InChIKeyBZIJYBSQJQJXPO-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.09
Rot. Bonds3

About 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea

3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea (PubChem CID 2212711) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea
PubChem CID2212711
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea
SMILESCOc1ccc(N(C)C(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1
InChIInChI=1S/C19H20N4OS/c1-12-13(2)21-18-11-14(5-10-17(18)20-12)22-19(25)23(3)15-6-8-16(24-4)9-7-15/h5-11H,1-4H3,(H,22,25)
InChIKeyBZIJYBSQJQJXPO-UHFFFAOYSA-N
XLogP4.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea (CID 2212711) is 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea is COc1ccc(N(C)C(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1.
What is the InChIKey of 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea?
The InChIKey is BZIJYBSQJQJXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-12-13(2)21-18-11-14(5-10-17(18)20-12)22-19(25)23(3)15-6-8-16(24-4)9-7-15/h5-11H,1-4H3,(H,22,25).
What are the key properties of 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea?
3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea has a molecular weight of 352.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylquinoxalin-6-yl)-1-(4-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 2212711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).