2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide

C13H19N3OS — CID 81061188

IUPAC2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCC2CCCO2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-8-6-11(12(13(14)18)9(2)16-8)15-7-10-4-3-5-17-10/h6,10H,3-5,7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBJLBYYQPKYOLGU-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.92
Rot. Bonds4

About 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide

2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 81061188) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
PubChem CID81061188
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCC2CCCO2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-8-6-11(12(13(14)18)9(2)16-8)15-7-10-4-3-5-17-10/h6,10H,3-5,7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyBJLBYYQPKYOLGU-UHFFFAOYSA-N
XLogP1.92
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 81054278
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054190
6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 23993069
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80512337
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
CID 106896306
4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81053925
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054915

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide (CID 81061188) is 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide is Cc1cc(NCC2CCCO2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is BJLBYYQPKYOLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-6-11(12(13(14)18)9(2)16-8)15-7-10-4-3-5-17-10/h6,10H,3-5,7H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 81061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).