5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide

C16H15N3OS — CID 107928491

IUPAC5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide
SMILESCc1ccc(N2CC(=O)Nc3ccccc32)c(C(N)=S)c1
InChIInChI=1S/C16H15N3OS/c1-10-6-7-13(11(8-10)16(17)21)19-9-15(20)18-12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyIKBAXQHFFUOFCE-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.72
Rot. Bonds2

About 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide

5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide (PubChem CID 107928491) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide
PubChem CID107928491
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide
SMILESCc1ccc(N2CC(=O)Nc3ccccc32)c(C(N)=S)c1
InChIInChI=1S/C16H15N3OS/c1-10-6-7-13(11(8-10)16(17)21)19-9-15(20)18-12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyIKBAXQHFFUOFCE-UHFFFAOYSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 107926990
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbothioamide
CID 28822400
4-(2-propanoylphenyl)-1,3-dihydroquinoxalin-2-one
CID 115994549
4-(2-amino-4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 28822158
4-(2-fluoro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 79764947
4-(2-acetyl-5-bromophenyl)-1,3-dihydroquinoxalin-2-one
CID 82953630
4-(4,6-dimethylpyrimidin-2-yl)-1,3-dihydroquinoxalin-2-one
CID 15894106
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 28822343
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 62909025
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
CID 82794081
4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 81152428

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide (CID 107928491) is 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide is Cc1ccc(N2CC(=O)Nc3ccccc32)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The InChIKey is IKBAXQHFFUOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-6-7-13(11(8-10)16(17)21)19-9-15(20)18-12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide?
5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide has a molecular weight of 297.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107928491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).