3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide

C9H13N3OS — CID 114288238

IUPAC3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
SMILESCN(CCO)c1cnccc1C(N)=S
InChIInChI=1S/C9H13N3OS/c1-12(4-5-13)8-6-11-3-2-7(8)9(10)14/h2-3,6,13H,4-5H2,1H3,(H2,10,14)
InChIKeyNBVOJJXWTKBNRX-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.14
Rot. Bonds4

About 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide

3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide (PubChem CID 114288238) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
PubChem CID114288238
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
SMILESCN(CCO)c1cnccc1C(N)=S
InChIInChI=1S/C9H13N3OS/c1-12(4-5-13)8-6-11-3-2-7(8)9(10)14/h2-3,6,13H,4-5H2,1H3,(H2,10,14)
InChIKeyNBVOJJXWTKBNRX-UHFFFAOYSA-N
XLogP0.14
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.14
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

3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580
2-[(4-ethyl-3-pyridinyl)-methylamino]ethanol
CID 59382404
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 114288408
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide (CID 114288238) is 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide is CN(CCO)c1cnccc1C(N)=S.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide?
The InChIKey is NBVOJJXWTKBNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-12(4-5-13)8-6-11-3-2-7(8)9(10)14/h2-3,6,13H,4-5H2,1H3,(H2,10,14).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide?
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).