1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane

C14H22N2S — CID 763396

IUPAC1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCSc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C14H22N2S/c1-15-8-3-9-16(11-10-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyLUDUOUVWULFVST-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.55
Rot. Bonds3

About 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane

1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane (PubChem CID 763396) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane
PubChem CID763396
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCSc1ccc(CN2CCCN(C)CC2)cc1
InChIInChI=1S/C14H22N2S/c1-15-8-3-9-16(11-10-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3
InChIKeyLUDUOUVWULFVST-UHFFFAOYSA-N
XLogP2.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane (CID 763396) is 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane is CSc1ccc(CN2CCCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The InChIKey is LUDUOUVWULFVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-15-8-3-9-16(11-10-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane has a molecular weight of 250.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 763396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).