N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide

C15H21N3S — CID 116508696

IUPACN-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CCCC2)c2ccccc21
InChIInChI=1S/C15H21N3S/c1-17-10-11-18(14-9-5-4-8-13(14)17)15(19)16-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,16,19)
InChIKeyHGRPAVKIVAWUIH-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.76
Rot. Bonds1

About N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide

N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide (PubChem CID 116508696) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
PubChem CID116508696
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CCCC2)c2ccccc21
InChIInChI=1S/C15H21N3S/c1-17-10-11-18(14-9-5-4-8-13(14)17)15(19)16-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,16,19)
InChIKeyHGRPAVKIVAWUIH-UHFFFAOYSA-N
XLogP2.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide (CID 116508696) is N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide is CN1CCN(C(=S)NC2CCCC2)c2ccccc21.
What is the InChIKey of N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The InChIKey is HGRPAVKIVAWUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-17-10-11-18(14-9-5-4-8-13(14)17)15(19)16-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,16,19).
What are the key properties of N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide has a molecular weight of 275.42 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide is sourced from PubChem (CID 116508696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).