5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide

C9H9N5OS — CID 106399667

IUPAC5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCc2ncon2)cn1
InChIInChI=1S/C9H9N5OS/c10-9(16)7-2-1-6(3-12-7)11-4-8-13-5-15-14-8/h1-3,5,11H,4H2,(H2,10,16)
InChIKeyFHGJQYCRLZJCGC-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.71
Rot. Bonds4

About 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide

5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide (PubChem CID 106399667) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
PubChem CID106399667
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(NCc2ncon2)cn1
InChIInChI=1S/C9H9N5OS/c10-9(16)7-2-1-6(3-12-7)11-4-8-13-5-15-14-8/h1-3,5,11H,4H2,(H2,10,16)
InChIKeyFHGJQYCRLZJCGC-UHFFFAOYSA-N
XLogP0.71
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbonitrile
CID 106398864
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
CID 106399671
2-methyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,4-diamine
CID 106393331
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320993
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 106403444
5-amino-N-(1,2,4-oxadiazol-3-ylmethyl)pyridine-2-carboxamide
CID 106391380
3-[(6-carbamothioyl-3-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 106277603

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide?
The IUPAC name of 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide (CID 106399667) is 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide is NC(=S)c1ccc(NCc2ncon2)cn1.
What is the InChIKey of 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide?
The InChIKey is FHGJQYCRLZJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-9(16)7-2-1-6(3-12-7)11-4-8-13-5-15-14-8/h1-3,5,11H,4H2,(H2,10,16).
What are the key properties of 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide?
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide has a molecular weight of 235.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 106399667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).