2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine

C17H18N2S — CID 20628431

IUPAC2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESc1ccc(CSc2cccc(C3=NCCCN3)c2)cc1
InChIInChI=1S/C17H18N2S/c1-2-6-14(7-3-1)13-20-16-9-4-8-15(12-16)17-18-10-5-11-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19)
InChIKeyOYAJGMRFXWGSLL-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.72
Rot. Bonds4

About 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine

2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 20628431) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID20628431
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
SMILESc1ccc(CSc2cccc(C3=NCCCN3)c2)cc1
InChIInChI=1S/C17H18N2S/c1-2-6-14(7-3-1)13-20-16-9-4-8-15(12-16)17-18-10-5-11-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19)
InChIKeyOYAJGMRFXWGSLL-UHFFFAOYSA-N
XLogP3.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine 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-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine (CID 20628431) is 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine is c1ccc(CSc2cccc(C3=NCCCN3)c2)cc1.
What is the InChIKey of 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is OYAJGMRFXWGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-6-14(7-3-1)13-20-16-9-4-8-15(12-16)17-18-10-5-11-19-17/h1-4,6-9,12H,5,10-11,13H2,(H,18,19).
What are the key properties of 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine?
2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 282.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20628431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).