1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride

C10H15BrCl2N2S — CID 120834301

IUPAC1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.Clc1sc(CN2CCCNCC2)cc1Br
InChIInChI=1S/C10H14BrClN2S.ClH/c11-9-6-8(15-10(9)12)7-14-4-1-2-13-3-5-14;/h6,13H,1-5,7H2;1H
InChIKeyHPVPQSPXUXBGLG-UHFFFAOYSA-N
MW346.12 g/mol
LogP3.38
Rot. Bonds2

About 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 120834301) has the molecular formula C10H15BrCl2N2S and a molecular weight of 346.12 g/mol. Its IUPAC name is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
PubChem CID120834301
Molecular FormulaC10H15BrCl2N2S
Molecular Weight346.12 g/mol
Exact Mass343.95
IUPAC Name1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
SMILESCl.Clc1sc(CN2CCCNCC2)cc1Br
InChIInChI=1S/C10H14BrClN2S.ClH/c11-9-6-8(15-10(9)12)7-14-4-1-2-13-3-5-14;/h6,13H,1-5,7H2;1H
InChIKeyHPVPQSPXUXBGLG-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 102829899
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 102834155
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 102835665
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-difluoroethanamine
CID 102836971
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 102836987
2-(4-Bromo-5-chlorothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 102838297
1-(4-bromo-5-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 102839591
1-(4-bromo-5-chlorothiophen-2-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 102839801
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103527698
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529544
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106426863

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride (CID 120834301) is 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride is Cl.Clc1sc(CN2CCCNCC2)cc1Br.
What is the InChIKey of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is HPVPQSPXUXBGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrClN2S.ClH/c11-9-6-8(15-10(9)12)7-14-4-1-2-13-3-5-14;/h6,13H,1-5,7H2;1H.
What are the key properties of 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride?
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 346.12 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120834301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).