3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide

C14H21N3S — CID 63778748

IUPAC3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(C)c2ccccc21
InChIInChI=1S/C14H21N3S/c1-3-11(10-14(15)18)17-9-8-16(2)12-6-4-5-7-13(12)17/h4-7,11H,3,8-10H2,1-2H3,(H2,15,18)
InChIKeyHYMBOMUOGSHEAU-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide

3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide (PubChem CID 63778748) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide.

Molecular Properties

Compound Name3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide
PubChem CID63778748
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(C)c2ccccc21
InChIInChI=1S/C14H21N3S/c1-3-11(10-14(15)18)17-9-8-16(2)12-6-4-5-7-13(12)17/h4-7,11H,3,8-10H2,1-2H3,(H2,15,18)
InChIKeyHYMBOMUOGSHEAU-UHFFFAOYSA-N
XLogP2.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.40
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 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide?
The IUPAC name of 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide (CID 63778748) is 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide.
What is the SMILES notation for 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide?
The canonical SMILES for 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide is CCC(CC(N)=S)N1CCN(C)c2ccccc21.
What is the InChIKey of 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide?
The InChIKey is HYMBOMUOGSHEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-3-11(10-14(15)18)17-9-8-16(2)12-6-4-5-7-13(12)17/h4-7,11H,3,8-10H2,1-2H3,(H2,15,18).
What are the key properties of 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide?
3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide has a molecular weight of 263.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,3-dihydroquinoxalin-1-yl)pentanethioamide is sourced from PubChem (CID 63778748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).