N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride

C10H17BrCl2N2S — CID 69273866

IUPACN'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(Br)cc1
InChIInChI=1S/C10H15BrN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H
InChIKeyRRWUOPJASFCLIU-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.93
Rot. Bonds6

About N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride

N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 69273866) has the molecular formula C10H17BrCl2N2S and a molecular weight of 348.14 g/mol. Its IUPAC name is N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
PubChem CID69273866
Molecular FormulaC10H17BrCl2N2S
Molecular Weight348.14 g/mol
Exact Mass345.97
IUPAC NameN'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(Br)cc1
InChIInChI=1S/C10H15BrN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H
InChIKeyRRWUOPJASFCLIU-UHFFFAOYSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 2299864
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N-[2-(4-bromophenyl)sulfanylethyl]pentan-1-amine
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N'-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]ethane-1,2-diamine;dihydrochloride
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CID 119383261
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CID 43392834
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
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1-bromo-4-propylsulfanylbenzene;hydrofluoride
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride (CID 69273866) is N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNCCSc1ccc(Br)cc1.
What is the InChIKey of N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is RRWUOPJASFCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H.
What are the key properties of N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 348.14 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 69273866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).