3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol

C8H9ClN2S — CID 169454768

IUPAC3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol
SMILESNc1cc(Cl)ncc1C=CCS
InChIInChI=1S/C8H9ClN2S/c9-8-4-7(10)6(5-11-8)2-1-3-12/h1-2,4-5,12H,3H2,(H2,10,11)
InChIKeyGKVWYHXORVYWLS-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.26
Rot. Bonds2

About 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol

3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol (PubChem CID 169454768) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol
PubChem CID169454768
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol
SMILESNc1cc(Cl)ncc1C=CCS
InChIInChI=1S/C8H9ClN2S/c9-8-4-7(10)6(5-11-8)2-1-3-12/h1-2,4-5,12H,3H2,(H2,10,11)
InChIKeyGKVWYHXORVYWLS-UHFFFAOYSA-N
XLogP2.26
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-chloropyridin-3-ol
CID 45079903
3-(5-amino-2-chlorophenyl)prop-2-ene-1-thiol
CID 169454822
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
3-[2-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455747
3-(2-chloropyrimidin-5-yl)prop-2-ene-1-thiol
CID 169454571
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455788
2,5-dichloropyridin-4-amine;hydrochloride
CID 134128726
3-(6-chloro-4-methyl-3-pyridinyl)prop-2-en-1-ol
CID 169453054
3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
CID 169455779
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513
2-chloro-5-(4-chlorobut-1-enyl)-4-methylpyridine
CID 170498844
5-bromo-2-chloropyridin-4-amine
CID 37030051

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol (CID 169454768) is 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol is Nc1cc(Cl)ncc1C=CCS.
What is the InChIKey of 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol?
The InChIKey is GKVWYHXORVYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c9-8-4-7(10)6(5-11-8)2-1-3-12/h1-2,4-5,12H,3H2,(H2,10,11).
What are the key properties of 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol?
3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol has a molecular weight of 200.69 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-chloro-3-pyridinyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).