3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol

C9H10N2S — CID 169486185

IUPAC3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
SMILESCc1cnc(N)c(C#CCS)c1
InChIInChI=1S/C9H10N2S/c1-7-5-8(3-2-4-12)9(10)11-6-7/h5-6,12H,4H2,1H3,(H2,10,11)
InChIKeyLXNATXQFOBYKIM-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.25
Rot. Bonds

About 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol

3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol (PubChem CID 169486185) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
PubChem CID169486185
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
SMILESCc1cnc(N)c(C#CCS)c1
InChIInChI=1S/C9H10N2S/c1-7-5-8(3-2-4-12)9(10)11-6-7/h5-6,12H,4H2,1H3,(H2,10,11)
InChIKeyLXNATXQFOBYKIM-UHFFFAOYSA-N
XLogP1.25
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
CID 169486018
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
CID 11196029
3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
CID 169486175
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one
CID 11471441
3-(4-amino-2-chloropyrimidin-5-yl)prop-2-yne-1-thiol
CID 169486320
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528
3-(2-amino-5-chloro-3-pyridinyl)prop-2-yn-1-ol
CID 169484741
[2-amino-5-(3-sulfanylprop-1-ynyl)-3-pyridinyl]methanol
CID 169486518
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
CID 11334618
3-(fluoromethyl)-5-methylpyridin-2-amine
CID 135298839

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol (CID 169486185) is 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol is Cc1cnc(N)c(C#CCS)c1.
What is the InChIKey of 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol?
The InChIKey is LXNATXQFOBYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7-5-8(3-2-4-12)9(10)11-6-7/h5-6,12H,4H2,1H3,(H2,10,11).
What are the key properties of 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol?
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol has a molecular weight of 178.26 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).