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

C13H17N3S — CID 116508695

IUPACN-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CC2)c2ccccc21
InChIInChI=1S/C13H17N3S/c1-15-8-9-16(13(17)14-10-6-7-10)12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,14,17)
InChIKeyXHMCAJBHWKIOFG-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.98
Rot. Bonds1

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

N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide (PubChem CID 116508695) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
PubChem CID116508695
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
SMILESCN1CCN(C(=S)NC2CC2)c2ccccc21
InChIInChI=1S/C13H17N3S/c1-15-8-9-16(13(17)14-10-6-7-10)12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,14,17)
InChIKeyXHMCAJBHWKIOFG-UHFFFAOYSA-N
XLogP1.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
CID 116508696
N-cyclopentyl-2,3-dihydroindole-1-carbothioamide
CID 19686662
N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
CID 116509884
4-methyl-2,3-dihydroquinoxaline-1-carbohydrazide
CID 63776473
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
N-amino-N',4-dimethyl-2,3-dihydroquinoxaline-1-carboximidamide
CID 116510929
N-ethyl-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 115683493
N-cyclohexyl-3-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 116508561
N-(2-fluorophenyl)-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 46382953
N-methyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-3-oxopropanamide
CID 89467898

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The IUPAC name of N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide (CID 116508695) is N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide is CN1CCN(C(=S)NC2CC2)c2ccccc21.
What is the InChIKey of N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
The InChIKey is XHMCAJBHWKIOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-15-8-9-16(13(17)14-10-6-7-10)12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,14,17).
What are the key properties of N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide?
N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide is sourced from PubChem (CID 116508695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).