2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C22H22N2S — CID 22744884

IUPAC2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12
InChIInChI=1S/C22H22N2S/c1-16-11-12-17(19-8-3-2-7-18(16)19)15-25-21-10-5-4-9-20(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24)
InChIKeyAWWMCYRTRDYSLP-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.18
Rot. Bonds4

About 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744884) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744884
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12
InChIInChI=1S/C22H22N2S/c1-16-11-12-17(19-8-3-2-7-18(16)19)15-25-21-10-5-4-9-20(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24)
InChIKeyAWWMCYRTRDYSLP-UHFFFAOYSA-N
XLogP5.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744884) is 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Cc1ccc(CSc2ccccc2C2=NCCCN2)c2ccccc12.
What is the InChIKey of 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is AWWMCYRTRDYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-16-11-12-17(19-8-3-2-7-18(16)19)15-25-21-10-5-4-9-20(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24).
What are the key properties of 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 346.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).