pyrimidin-4-ylmethanethiol;hydrochloride

C5H7ClN2S — CID 3088801

IUPACpyrimidin-4-ylmethanethiol;hydrochloride
SMILESCl.SCc1ccncn1
InChIInChI=1S/C5H6N2S.ClH/c8-3-5-1-2-6-4-7-5;/h1-2,4,8H,3H2;1H
InChIKeyCYIJQVXUVKWKOA-UHFFFAOYSA-N
MW162.65 g/mol
LogP1.33
Rot. Bonds1

About pyrimidin-4-ylmethanethiol;hydrochloride

pyrimidin-4-ylmethanethiol;hydrochloride (PubChem CID 3088801) has the molecular formula C5H7ClN2S and a molecular weight of 162.65 g/mol. Its IUPAC name is pyrimidin-4-ylmethanethiol;hydrochloride.

Molecular Properties

Compound Namepyrimidin-4-ylmethanethiol;hydrochloride
PubChem CID3088801
Molecular FormulaC5H7ClN2S
Molecular Weight162.65 g/mol
Exact Mass162.00
IUPAC Namepyrimidin-4-ylmethanethiol;hydrochloride
SMILESCl.SCc1ccncn1
InChIInChI=1S/C5H6N2S.ClH/c8-3-5-1-2-6-4-7-5;/h1-2,4,8H,3H2;1H
InChIKeyCYIJQVXUVKWKOA-UHFFFAOYSA-N
XLogP1.33
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.65
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-ylmethanethiol;hydrochloride?
The IUPAC name of pyrimidin-4-ylmethanethiol;hydrochloride (CID 3088801) is pyrimidin-4-ylmethanethiol;hydrochloride.
What is the SMILES notation for pyrimidin-4-ylmethanethiol;hydrochloride?
The canonical SMILES for pyrimidin-4-ylmethanethiol;hydrochloride is Cl.SCc1ccncn1.
What is the InChIKey of pyrimidin-4-ylmethanethiol;hydrochloride?
The InChIKey is CYIJQVXUVKWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S.ClH/c8-3-5-1-2-6-4-7-5;/h1-2,4,8H,3H2;1H.
What are the key properties of pyrimidin-4-ylmethanethiol;hydrochloride?
pyrimidin-4-ylmethanethiol;hydrochloride has a molecular weight of 162.65 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-ylmethanethiol;hydrochloride is sourced from PubChem (CID 3088801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).