1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol

C5H10N2S — CID 57119677

IUPAC1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol
SMILESSCC1=NCCCN1
InChIInChI=1S/C5H10N2S/c8-4-5-6-2-1-3-7-5/h8H,1-4H2,(H,6,7)
InChIKeyWVRVQLLMYYVWKL-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.31
Rot. Bonds1

About 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol

1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol (PubChem CID 57119677) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol
PubChem CID57119677
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol
SMILESSCC1=NCCCN1
InChIInChI=1S/C5H10N2S/c8-4-5-6-2-1-3-7-5/h8H,1-4H2,(H,6,7)
InChIKeyWVRVQLLMYYVWKL-UHFFFAOYSA-N
XLogP0.31
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol?
The IUPAC name of 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol (CID 57119677) is 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol is SCC1=NCCCN1.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol?
The InChIKey is WVRVQLLMYYVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c8-4-5-6-2-1-3-7-5/h8H,1-4H2,(H,6,7).
What are the key properties of 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol?
1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol has a molecular weight of 130.22 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidin-2-ylmethanethiol is sourced from PubChem (CID 57119677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).