1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride

C10H18Cl2N2S — CID 47000649

IUPAC1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride
SMILESCl.Cl.c1csc(CN2CCCNCC2)c1
InChIInChI=1S/C10H16N2S.2ClH/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12;;/h1,3,8,11H,2,4-7,9H2;2*1H
InChIKeyHNHWLLWGHJSQEC-UHFFFAOYSA-N
MW269.24 g/mol
LogP2.39
Rot. Bonds2

About 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride

1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride (PubChem CID 47000649) has the molecular formula C10H18Cl2N2S and a molecular weight of 269.24 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride
PubChem CID47000649
Molecular FormulaC10H18Cl2N2S
Molecular Weight269.24 g/mol
Exact Mass268.06
IUPAC Name1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride
SMILESCl.Cl.c1csc(CN2CCCNCC2)c1
InChIInChI=1S/C10H16N2S.2ClH/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12;;/h1,3,8,11H,2,4-7,9H2;2*1H
InChIKeyHNHWLLWGHJSQEC-UHFFFAOYSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride?
The IUPAC name of 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride (CID 47000649) is 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride is Cl.Cl.c1csc(CN2CCCNCC2)c1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride?
The InChIKey is HNHWLLWGHJSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S.2ClH/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12;;/h1,3,8,11H,2,4-7,9H2;2*1H.
What are the key properties of 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride?
1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride has a molecular weight of 269.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 47000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).