3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride

C14H21ClN2O2S — CID 14580265

IUPAC3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
SMILESCNC(=S)C(C(=O)OCCC(C)C)c1ccccn1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-10(2)7-9-18-14(17)12(13(19)15-3)11-6-4-5-8-16-11;/h4-6,8,10,12H,7,9H2,1-3H3,(H,15,19);1H
InChIKeyCQPWZYGJOXLOEU-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.72
Rot. Bonds6

About 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride

3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride (PubChem CID 14580265) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride.

Molecular Properties

Compound Name3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
PubChem CID14580265
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
SMILESCNC(=S)C(C(=O)OCCC(C)C)c1ccccn1.Cl
InChIInChI=1S/C14H20N2O2S.ClH/c1-10(2)7-9-18-14(17)12(13(19)15-3)11-6-4-5-8-16-11;/h4-6,8,10,12H,7,9H2,1-3H3,(H,15,19);1H
InChIKeyCQPWZYGJOXLOEU-UHFFFAOYSA-N
XLogP2.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
CID 14580305
2-hydroxyethyl N-[(1R)-1-pyridin-2-ylethyl]carbamate
CID 81406872
5-methyl-1-pyridin-2-ylhexan-1-ol
CID 83158842
2-(dimethylamino)-N-methyl-2-pyridin-2-ylethanethioamide
CID 15581954
4-amino-N-(1-pyridin-2-ylethyl)pentanamide;dihydrochloride
CID 120564208
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
2-amino-5-methoxy-N-(1-pyridin-2-ylethyl)pentanamide
CID 81081653
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
3-amino-N-(1-pyridin-2-ylethyl)butanamide;dihydrochloride
CID 119830348
3-(1-pyridin-2-ylethylamino)butanamide
CID 115572776
[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
CID 70866426

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The IUPAC name of 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride (CID 14580265) is 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride.
What is the SMILES notation for 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The canonical SMILES for 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride is CNC(=S)C(C(=O)OCCC(C)C)c1ccccn1.Cl.
What is the InChIKey of 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
The InChIKey is CQPWZYGJOXLOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-10(2)7-9-18-14(17)12(13(19)15-3)11-6-4-5-8-16-11;/h4-6,8,10,12H,7,9H2,1-3H3,(H,15,19);1H.
What are the key properties of 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride?
3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride has a molecular weight of 316.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride is sourced from PubChem (CID 14580265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).