2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride

C11H15ClN2S — CID 2806602

IUPAC2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILES[Cl-].c1ccc(CSC2=[NH+]CCCN2)cc1
InChIInChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H
InChIKeyCOPOVRDUHNODMY-UHFFFAOYSA-N
MW242.78 g/mol
LogP-2.65
Rot. Bonds2

About 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride

2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride (PubChem CID 2806602) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride.

Molecular Properties

Compound Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride
PubChem CID2806602
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride
SMILES[Cl-].c1ccc(CSC2=[NH+]CCCN2)cc1
InChIInChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H
InChIKeyCOPOVRDUHNODMY-UHFFFAOYSA-N
XLogP-2.65
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride 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-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The IUPAC name of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride (CID 2806602) is 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride.
What is the SMILES notation for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The canonical SMILES for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride is [Cl-].c1ccc(CSC2=[NH+]CCCN2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
The InChIKey is COPOVRDUHNODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S.ClH/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11;/h1-3,5-6H,4,7-9H2,(H,12,13);1H.
What are the key properties of 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride?
2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride has a molecular weight of 242.78 g/mol, XLogP of -2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium chloride is sourced from PubChem (CID 2806602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).