2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C17H26N2S — CID 8875408

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC1=NCCCN1
InChIInChI=1S/C17H26N2S/c1-12-9-14(17(3,4)5)10-13(2)15(12)11-20-16-18-7-6-8-19-16/h9-10H,6-8,11H2,1-5H3,(H,18,19)
InChIKeyMBXMIHAAOACQQJ-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.18
Rot. Bonds2

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 8875408) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID8875408
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1cc(C(C)(C)C)cc(C)c1CSC1=NCCCN1
InChIInChI=1S/C17H26N2S/c1-12-9-14(17(3,4)5)10-13(2)15(12)11-20-16-18-7-6-8-19-16/h9-10H,6-8,11H2,1-5H3,(H,18,19)
InChIKeyMBXMIHAAOACQQJ-UHFFFAOYSA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 8875408) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Cc1cc(C(C)(C)C)cc(C)c1CSC1=NCCCN1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is MBXMIHAAOACQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12-9-14(17(3,4)5)10-13(2)15(12)11-20-16-18-7-6-8-19-16/h9-10H,6-8,11H2,1-5H3,(H,18,19).
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 290.48 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 8875408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).