2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide

C14H21N3OS — CID 83029228

IUPAC2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCOC(C)(C)C2)n1
InChIInChI=1S/C14H21N3OS/c1-9-4-5-11(12(15)19)13(16-9)17-10-6-7-18-14(2,3)8-10/h4-5,10H,6-8H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyNXDDUODNQRFTDL-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.39
Rot. Bonds3

About 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide

2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide (PubChem CID 83029228) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
PubChem CID83029228
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CCOC(C)(C)C2)n1
InChIInChI=1S/C14H21N3OS/c1-9-4-5-11(12(15)19)13(16-9)17-10-6-7-18-14(2,3)8-10/h4-5,10H,6-8H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyNXDDUODNQRFTDL-UHFFFAOYSA-N
XLogP2.39
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.39
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-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
CID 83036856
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 114767900
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82727928
2-[(4-ethylcyclohexyl)amino]-6-methylpyridine-3-carbothioamide
CID 63518548
N-(2,2-dimethyloxan-4-yl)-6-methylpyridin-2-amine
CID 83028574
6-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyridine-3-carbothioamide
CID 62304603
2-N-(2,2-dimethyloxan-4-yl)-4-methylpyridine-2,3-diamine
CID 83027817
6-methyl-2-[(2-methylsulfanylcyclopentyl)amino]pyridine-3-carbothioamide
CID 114121600
6-[(2,2-dimethyloxan-4-yl)amino]pyridine-3-carboxamide
CID 113336597
3-chloro-N-(2,2-dimethyloxan-4-yl)-5,6-dimethylpyrazin-2-amine
CID 83029129
N-(2,2-dimethyloxan-4-yl)-6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 83036694

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide (CID 83029228) is 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(NC2CCOC(C)(C)C2)n1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The InChIKey is NXDDUODNQRFTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-4-5-11(12(15)19)13(16-9)17-10-6-7-18-14(2,3)8-10/h4-5,10H,6-8H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 83029228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).