1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane

C12H20N2S — CID 782468

IUPAC1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(C)CC2)s1
InChIInChI=1S/C12H20N2S/c1-11-4-5-12(15-11)10-14-7-3-6-13(2)8-9-14/h4-5H,3,6-10H2,1-2H3
InChIKeyYWFIAYICXAKILP-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.19
Rot. Bonds2

About 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane

1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 782468) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID782468
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCN(C)CC2)s1
InChIInChI=1S/C12H20N2S/c1-11-4-5-12(15-11)10-14-7-3-6-13(2)8-9-14/h4-5H,3,6-10H2,1-2H3
InChIKeyYWFIAYICXAKILP-UHFFFAOYSA-N
XLogP2.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane (CID 782468) is 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane is Cc1ccc(CN2CCCN(C)CC2)s1.
What is the InChIKey of 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is YWFIAYICXAKILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-11-4-5-12(15-11)10-14-7-3-6-13(2)8-9-14/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane?
1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 224.37 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 782468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).