1-(dithiophen-2-ylmethyl)-1,4-diazepane

C14H18N2S2 — CID 3695411

IUPAC1-(dithiophen-2-ylmethyl)-1,4-diazepane
SMILESc1csc(C(c2cccs2)N2CCCNCC2)c1
InChIInChI=1S/C14H18N2S2/c1-4-12(17-10-1)14(13-5-2-11-18-13)16-8-3-6-15-7-9-16/h1-2,4-5,10-11,14-15H,3,6-9H2
InChIKeyZWTAUYQHKYIKPV-UHFFFAOYSA-N
MW278.45 g/mol
LogP3.19
Rot. Bonds3

About 1-(dithiophen-2-ylmethyl)-1,4-diazepane

1-(dithiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 3695411) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 1-(dithiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(dithiophen-2-ylmethyl)-1,4-diazepane
PubChem CID3695411
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name1-(dithiophen-2-ylmethyl)-1,4-diazepane
SMILESc1csc(C(c2cccs2)N2CCCNCC2)c1
InChIInChI=1S/C14H18N2S2/c1-4-12(17-10-1)14(13-5-2-11-18-13)16-8-3-6-15-7-9-16/h1-2,4-5,10-11,14-15H,3,6-9H2
InChIKeyZWTAUYQHKYIKPV-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Thiophen-2-yl)pyrrolidine
CID 339554
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
1-(2-Thienylmethyl)-1,4-diazepane dihydrochloride
CID 47000649
Mdl 29431
CID 192499
n-((5-Methylthiophen-2-yl)methyl)-2-(thiophen-2-yl)ethan-1-amine
CID 8024971
rel-(1S,6R)-3-[(5-methyl-2-thienyl)methyl]-3,9-diazabicyclo[4.2.1]nonane dihydrochloride
CID 50985071
N,N,N',N'-Tetraethyl-1,2-di-(thiophen-2-yl)ethane-1,2-diamine
CID 597835

Frequently Asked Questions

What is the IUPAC name of 1-(dithiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(dithiophen-2-ylmethyl)-1,4-diazepane (CID 3695411) is 1-(dithiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(dithiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(dithiophen-2-ylmethyl)-1,4-diazepane is c1csc(C(c2cccs2)N2CCCNCC2)c1.
What is the InChIKey of 1-(dithiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is ZWTAUYQHKYIKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-4-12(17-10-1)14(13-5-2-11-18-13)16-8-3-6-15-7-9-16/h1-2,4-5,10-11,14-15H,3,6-9H2.
What are the key properties of 1-(dithiophen-2-ylmethyl)-1,4-diazepane?
1-(dithiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 278.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dithiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 3695411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).