2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol

C10H12N2S — CID 2776794

IUPAC2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
SMILESSc1ccccc1C1=NCCCN1
InChIInChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKeyDUHDUYRXLGSMLQ-UHFFFAOYSA-N
MW192.29 g/mol
LogP1.72
Rot. Bonds1

About 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol

2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol (PubChem CID 2776794) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol.

Molecular Properties

Compound Name2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
PubChem CID2776794
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
SMILESSc1ccccc1C1=NCCCN1
InChIInChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKeyDUHDUYRXLGSMLQ-UHFFFAOYSA-N
XLogP1.72
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol?
The IUPAC name of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol (CID 2776794) is 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol.
What is the SMILES notation for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol?
The canonical SMILES for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol is Sc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol?
The InChIKey is DUHDUYRXLGSMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12).
What are the key properties of 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol?
2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol has a molecular weight of 192.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol is sourced from PubChem (CID 2776794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).