2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide

C12H19N3OS — CID 114942527

IUPAC2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
SMILESCCOC(C)(C)CNc1cc(C(N)=S)ccn1
InChIInChI=1S/C12H19N3OS/c1-4-16-12(2,3)8-15-10-7-9(11(13)17)5-6-14-10/h5-7H,4,8H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyARUWSJVVRAUIBU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide

2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide (PubChem CID 114942527) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
PubChem CID114942527
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
SMILESCCOC(C)(C)CNc1cc(C(N)=S)ccn1
InChIInChI=1S/C12H19N3OS/c1-4-16-12(2,3)8-15-10-7-9(11(13)17)5-6-14-10/h5-7H,4,8H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyARUWSJVVRAUIBU-UHFFFAOYSA-N
XLogP1.94
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.94
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

N-(2-ethoxy-2-methylpropyl)-4-(trifluoromethyl)pyridin-2-amine
CID 114943044
2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
CID 106899895
2-(2-methoxypropylamino)pyridine-4-carbothioamide
CID 102698285
2-[2-(diethylamino)ethylamino]pyridine-4-carbothioamide
CID 24711843
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
2-(benzylamino)pyridine-4-carbothioamide
CID 24710183
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
2-(2-pyridin-2-ylethylamino)pyridine-4-carbothioamide
CID 24696486
2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbothioamide
CID 24704732
N-(2-ethoxy-2-methylpropyl)pyrazin-2-amine
CID 114942789
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 63707205

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide (CID 114942527) is 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide is CCOC(C)(C)CNc1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide?
The InChIKey is ARUWSJVVRAUIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-16-12(2,3)8-15-10-7-9(11(13)17)5-6-14-10/h5-7H,4,8H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide?
2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114942527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).