2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C16H24N2S — CID 594861

IUPAC2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1c(C)c(C)c(CSC2=NCCCN2)c(C)c1C
InChIInChI=1S/C16H24N2S/c1-10-11(2)13(4)15(14(5)12(10)3)9-19-16-17-7-6-8-18-16/h6-9H2,1-5H3,(H,17,18)
InChIKeyXWYBKZMMJIMOHI-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.81
Rot. Bonds2

About 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 594861) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID594861
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1c(C)c(C)c(CSC2=NCCCN2)c(C)c1C
InChIInChI=1S/C16H24N2S/c1-10-11(2)13(4)15(14(5)12(10)3)9-19-16-17-7-6-8-18-16/h6-9H2,1-5H3,(H,17,18)
InChIKeyXWYBKZMMJIMOHI-UHFFFAOYSA-N
XLogP3.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-5,6-dihydro-4H-pyrimidine
CID 2806822
5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazol-3-ium chloride
CID 2806658
2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 2806833
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108819
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108823
5-methyl-2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 2806659
2-[[4,5-Dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 24195825
2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 33678742
(2,3,4,5,6-pentamethylphenyl)methyl N'-ethylcarbamimidothioate
CID 2803020
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806732
3-ethyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806742
2-[(3,4-Dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium
CID 3741244

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 594861) is 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Cc1c(C)c(C)c(CSC2=NCCCN2)c(C)c1C.
What is the InChIKey of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is XWYBKZMMJIMOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-10-11(2)13(4)15(14(5)12(10)3)9-19-16-17-7-6-8-18-16/h6-9H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 276.45 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 594861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).