2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane

C18H22N2S — CID 142160931

IUPAC2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane
SMILESCc1ccccc1CSc1ccccc1C1NCCCN1
InChIInChI=1S/C18H22N2S/c1-14-7-2-3-8-15(14)13-21-17-10-5-4-9-16(17)18-19-11-6-12-20-18/h2-5,7-10,18-20H,6,11-13H2,1H3
InChIKeyDVNSYMBIKCRQDM-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.87
Rot. Bonds4

About 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane

2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane (PubChem CID 142160931) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane.

Molecular Properties

Compound Name2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane
PubChem CID142160931
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane
SMILESCc1ccccc1CSc1ccccc1C1NCCCN1
InChIInChI=1S/C18H22N2S/c1-14-7-2-3-8-15(14)13-21-17-10-5-4-9-16(17)18-19-11-6-12-20-18/h2-5,7-10,18-20H,6,11-13H2,1H3
InChIKeyDVNSYMBIKCRQDM-UHFFFAOYSA-N
XLogP3.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane?
The IUPAC name of 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane (CID 142160931) is 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane.
What is the SMILES notation for 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane?
The canonical SMILES for 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane is Cc1ccccc1CSc1ccccc1C1NCCCN1.
What is the InChIKey of 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane?
The InChIKey is DVNSYMBIKCRQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-7-2-3-8-15(14)13-21-17-10-5-4-9-16(17)18-19-11-6-12-20-18/h2-5,7-10,18-20H,6,11-13H2,1H3.
What are the key properties of 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane?
2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane has a molecular weight of 298.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,3-diazinane is sourced from PubChem (CID 142160931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).