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

C16H25N3OS — CID 83036856

IUPAC2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
SMILESCCC1(CC)CC(Nc2nc(C)ccc2C(N)=S)CCO1
InChIInChI=1S/C16H25N3OS/c1-4-16(5-2)10-12(8-9-20-16)19-15-13(14(17)21)7-6-11(3)18-15/h6-7,12H,4-5,8-10H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeySNUQSPUWVIAQGI-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.17
Rot. Bonds5

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

2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide (PubChem CID 83036856) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
PubChem CID83036856
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
SMILESCCC1(CC)CC(Nc2nc(C)ccc2C(N)=S)CCO1
InChIInChI=1S/C16H25N3OS/c1-4-16(5-2)10-12(8-9-20-16)19-15-13(14(17)21)7-6-11(3)18-15/h6-7,12H,4-5,8-10H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeySNUQSPUWVIAQGI-UHFFFAOYSA-N
XLogP3.17
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide (CID 83036856) is 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide is CCC1(CC)CC(Nc2nc(C)ccc2C(N)=S)CCO1.
What is the InChIKey of 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
The InChIKey is SNUQSPUWVIAQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-16(5-2)10-12(8-9-20-16)19-15-13(14(17)21)7-6-11(3)18-15/h6-7,12H,4-5,8-10H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide?
2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide has a molecular weight of 307.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 83036856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).