2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide

C14H12N4OS — CID 106418218

IUPAC2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(NCc2ccno2)nc2ccccc12
InChIInChI=1S/C14H12N4OS/c15-14(20)11-7-13(16-8-9-5-6-17-19-9)18-12-4-2-1-3-10(11)12/h1-7H,8H2,(H2,15,20)(H,16,18)
InChIKeyQHHGRJBDWFJUGB-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.47
Rot. Bonds4

About 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide

2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide (PubChem CID 106418218) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
PubChem CID106418218
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
SMILESNC(=S)c1cc(NCc2ccno2)nc2ccccc12
InChIInChI=1S/C14H12N4OS/c15-14(20)11-7-13(16-8-9-5-6-17-19-9)18-12-4-2-1-3-10(11)12/h1-7H,8H2,(H2,15,20)(H,16,18)
InChIKeyQHHGRJBDWFJUGB-UHFFFAOYSA-N
XLogP2.47
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
2-chloro-N-(1,2-oxazol-5-ylmethyl)quinoline-4-carboxamide
CID 104600407
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
N-(1,2-oxazol-5-ylmethyl)cinnolin-4-amine
CID 114186432

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide?
The IUPAC name of 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide (CID 106418218) is 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide?
The canonical SMILES for 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide is NC(=S)c1cc(NCc2ccno2)nc2ccccc12.
What is the InChIKey of 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide?
The InChIKey is QHHGRJBDWFJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c15-14(20)11-7-13(16-8-9-5-6-17-19-9)18-12-4-2-1-3-10(11)12/h1-7H,8H2,(H2,15,20)(H,16,18).
What are the key properties of 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide?
2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide has a molecular weight of 284.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide is sourced from PubChem (CID 106418218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).