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

C16H16BrN3S — CID 114891800

IUPAC5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(Br)cc2C(N)=S)c2ccccc21
InChIInChI=1S/C16H16BrN3S/c1-19-8-9-20(15-5-3-2-4-14(15)19)13-7-6-11(17)10-12(13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyBSQAUVBUZDHBOC-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.67
Rot. Bonds2

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

5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide (PubChem CID 114891800) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide
PubChem CID114891800
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(Br)cc2C(N)=S)c2ccccc21
InChIInChI=1S/C16H16BrN3S/c1-19-8-9-20(15-5-3-2-4-14(15)19)13-7-6-11(17)10-12(13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21)
InChIKeyBSQAUVBUZDHBOC-UHFFFAOYSA-N
XLogP3.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide (CID 114891800) is 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide is CN1CCN(c2ccc(Br)cc2C(N)=S)c2ccccc21.
What is the InChIKey of 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide?
The InChIKey is BSQAUVBUZDHBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-19-8-9-20(15-5-3-2-4-14(15)19)13-7-6-11(17)10-12(13)16(18)21/h2-7,10H,8-9H2,1H3,(H2,18,21).
What are the key properties of 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide?
5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide has a molecular weight of 362.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114891800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).