4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide

C17H19N3S — CID 63779120

IUPAC4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(C(N)=S)cc2)c2ccccc21
InChIInChI=1S/C17H19N3S/c1-19-10-11-20(16-5-3-2-4-15(16)19)12-13-6-8-14(9-7-13)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21)
InChIKeyMDXLQSFTKYSBEY-UHFFFAOYSA-N
MW297.43 g/mol
LogP2.78
Rot. Bonds3

About 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide

4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63779120) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide
PubChem CID63779120
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide
SMILESCN1CCN(Cc2ccc(C(N)=S)cc2)c2ccccc21
InChIInChI=1S/C17H19N3S/c1-19-10-11-20(16-5-3-2-4-15(16)19)12-13-6-8-14(9-7-13)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21)
InChIKeyMDXLQSFTKYSBEY-UHFFFAOYSA-N
XLogP2.78
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 52.78
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 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide (CID 63779120) is 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide is CN1CCN(Cc2ccc(C(N)=S)cc2)c2ccccc21.
What is the InChIKey of 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is MDXLQSFTKYSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-19-10-11-20(16-5-3-2-4-15(16)19)12-13-6-8-14(9-7-13)17(18)21/h2-9H,10-12H2,1H3,(H2,18,21).
What are the key properties of 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide?
4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 297.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63779120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).