2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine

C17H24N2S — CID 68900226

IUPAC2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESc1cc(C2=NCCCN2)ccc1SCC1CCCCC1
InChIInChI=1S/C17H24N2S/c1-2-5-14(6-3-1)13-20-16-9-7-15(8-10-16)17-18-11-4-12-19-17/h7-10,14H,1-6,11-13H2,(H,18,19)
InChIKeyRJEFFSTZZFGNKL-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.10
Rot. Bonds4

About 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 68900226) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID68900226
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESc1cc(C2=NCCCN2)ccc1SCC1CCCCC1
InChIInChI=1S/C17H24N2S/c1-2-5-14(6-3-1)13-20-16-9-7-15(8-10-16)17-18-11-4-12-19-17/h7-10,14H,1-6,11-13H2,(H,18,19)
InChIKeyRJEFFSTZZFGNKL-UHFFFAOYSA-N
XLogP4.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(cyclohexylmethylsulfanyl)phenyl]-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-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine (CID 68900226) is 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine is c1cc(C2=NCCCN2)ccc1SCC1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is RJEFFSTZZFGNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-5-14(6-3-1)13-20-16-9-7-15(8-10-16)17-18-11-4-12-19-17/h7-10,14H,1-6,11-13H2,(H,18,19).
What are the key properties of 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 288.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 68900226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).