2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide

C11H17N3O2S — CID 54998776

IUPAC2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
SMILESCOCC(O)CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C11H17N3O2S/c1-14(6-9(15)7-16-2)10-5-8(11(12)17)3-4-13-10/h3-5,9,15H,6-7H2,1-2H3,(H2,12,17)
InChIKeySJIWWCDRNNVAMM-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.16
Rot. Bonds6

About 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide

2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide (PubChem CID 54998776) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
PubChem CID54998776
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
SMILESCOCC(O)CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C11H17N3O2S/c1-14(6-9(15)7-16-2)10-5-8(11(12)17)3-4-13-10/h3-5,9,15H,6-7H2,1-2H3,(H2,12,17)
InChIKeySJIWWCDRNNVAMM-UHFFFAOYSA-N
XLogP0.16
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
1-[(2-aminopyrimidin-4-yl)-methylamino]-3-methoxypropan-2-ol
CID 80811340
1-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]-3-methoxypropan-2-ol
CID 64828925
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
CID 43572453
2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
CID 54990055
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-4-carbothioamide
CID 55009052
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-chloro-6-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carboxylic acid
CID 54998875

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide (CID 54998776) is 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide is COCC(O)CN(C)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide?
The InChIKey is SJIWWCDRNNVAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-14(6-9(15)7-16-2)10-5-8(11(12)17)3-4-13-10/h3-5,9,15H,6-7H2,1-2H3,(H2,12,17).
What are the key properties of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide?
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide has a molecular weight of 255.34 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 54998776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).