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

C11H17ClN2S — CID 83899939

IUPAC1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1sc(CN2CCCNCC2)cc1Cl
InChIInChI=1S/C11H17ClN2S/c1-9-11(12)7-10(15-9)8-14-5-2-3-13-4-6-14/h7,13H,2-6,8H2,1H3
InChIKeyOWNSHBYJPAATOL-UHFFFAOYSA-N
MW244.79 g/mol
LogP2.51
Rot. Bonds2

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

1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 83899939) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID83899939
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1sc(CN2CCCNCC2)cc1Cl
InChIInChI=1S/C11H17ClN2S/c1-9-11(12)7-10(15-9)8-14-5-2-3-13-4-6-14/h7,13H,2-6,8H2,1H3
InChIKeyOWNSHBYJPAATOL-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane (CID 83899939) is 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane is Cc1sc(CN2CCCNCC2)cc1Cl.
What is the InChIKey of 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is OWNSHBYJPAATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-9-11(12)7-10(15-9)8-14-5-2-3-13-4-6-14/h7,13H,2-6,8H2,1H3.
What are the key properties of 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 244.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 83899939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).