1,4,5,6-tetrahydropyrimidine-6-thiol

C4H8N2S — CID 87635489

IUPAC1,4,5,6-tetrahydropyrimidine-6-thiol
SMILESSC1CCN=CN1
InChIInChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h3-4,7H,1-2H2,(H,5,6)
InChIKeyKOOCLUHLZTZZNN-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.26
Rot. Bonds

About 1,4,5,6-tetrahydropyrimidine-6-thiol

1,4,5,6-tetrahydropyrimidine-6-thiol (PubChem CID 87635489) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidine-6-thiol.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidine-6-thiol
PubChem CID87635489
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Name1,4,5,6-tetrahydropyrimidine-6-thiol
SMILESSC1CCN=CN1
InChIInChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h3-4,7H,1-2H2,(H,5,6)
InChIKeyKOOCLUHLZTZZNN-UHFFFAOYSA-N
XLogP0.26
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.26
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-tetrahydropyrimidine-6-thiol?
The IUPAC name of 1,4,5,6-tetrahydropyrimidine-6-thiol (CID 87635489) is 1,4,5,6-tetrahydropyrimidine-6-thiol.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidine-6-thiol?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidine-6-thiol is SC1CCN=CN1.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidine-6-thiol?
The InChIKey is KOOCLUHLZTZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S/c7-4-1-2-5-3-6-4/h3-4,7H,1-2H2,(H,5,6).
What are the key properties of 1,4,5,6-tetrahydropyrimidine-6-thiol?
1,4,5,6-tetrahydropyrimidine-6-thiol has a molecular weight of 116.19 g/mol, XLogP of 0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidine-6-thiol is sourced from PubChem (CID 87635489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).