2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide

C14H21N3OS — CID 81054278

IUPAC2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCC2CCCO2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H21N3OS/c1-9-8-12(13(14(15)19)10(2)17-9)16-6-5-11-4-3-7-18-11/h8,11H,3-7H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyUTBCBCMDHYTOSF-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.31
Rot. Bonds5

About 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide

2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide (PubChem CID 81054278) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
PubChem CID81054278
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
SMILESCc1cc(NCCC2CCCO2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H21N3OS/c1-9-8-12(13(14(15)19)10(2)17-9)16-6-5-11-4-3-7-18-11/h8,11H,3-7H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyUTBCBCMDHYTOSF-UHFFFAOYSA-N
XLogP2.31
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.31
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-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
CID 81061188
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054190
6-hydrazinyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 80904049
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
CID 106896306
4-[2-(oxolan-2-yl)ethylamino]pyrimidine-5-carbothioamide
CID 112755404
2-methyl-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 63062740
2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79873637

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide (CID 81054278) is 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide is Cc1cc(NCCC2CCCO2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide?
The InChIKey is UTBCBCMDHYTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-8-12(13(14(15)19)10(2)17-9)16-6-5-11-4-3-7-18-11/h8,11H,3-7H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide has a molecular weight of 279.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 81054278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).