3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide

C14H17N3O2S — CID 8659578

IUPAC3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide
SMILESO=C1CN(C(=S)NC[C@@H]2CCCO2)c2ccccc2N1
InChIInChI=1S/C14H17N3O2S/c18-13-9-17(12-6-2-1-5-11(12)16-13)14(20)15-8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,15,20)(H,16,18)/t10-/m0/s1
InChIKeyFDKWFTSUTXDKHP-JTQLQIEISA-N
MW291.38 g/mol
LogP1.50
Rot. Bonds2

About 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide

3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide (PubChem CID 8659578) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide.

Molecular Properties

Compound Name3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide
PubChem CID8659578
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide
SMILESO=C1CN(C(=S)NC[C@@H]2CCCO2)c2ccccc2N1
InChIInChI=1S/C14H17N3O2S/c18-13-9-17(12-6-2-1-5-11(12)16-13)14(20)15-8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,15,20)(H,16,18)/t10-/m0/s1
InChIKeyFDKWFTSUTXDKHP-JTQLQIEISA-N
XLogP1.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9292596
3-oxo-4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-phenyl-2H-quinoxaline-1-carboxamide
CID 53090957
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
N-[[(2S)-oxolan-2-yl]methyl]-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081489
N-[[(2S)-oxolan-2-yl]methyl]-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081488
N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 47191359
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide?
The IUPAC name of 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide (CID 8659578) is 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide.
What is the SMILES notation for 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide?
The canonical SMILES for 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide is O=C1CN(C(=S)NC[C@@H]2CCCO2)c2ccccc2N1.
What is the InChIKey of 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide?
The InChIKey is FDKWFTSUTXDKHP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-13-9-17(12-6-2-1-5-11(12)16-13)14(20)15-8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,15,20)(H,16,18)/t10-/m0/s1.
What are the key properties of 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide?
3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide has a molecular weight of 291.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2,4-dihydroquinoxaline-1-carbothioamide is sourced from PubChem (CID 8659578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).