2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride

C8H13ClN4O2S — CID 67655371

IUPAC2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride
SMILESCl.NCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H12N4O2S.ClH/c9-1-2-15-8-4-5(10)7(12(13)14)3-6(8)11;/h3-4H,1-2,9-11H2;1H
InChIKeyKNJZYLKZBTUADX-UHFFFAOYSA-N
MW264.74 g/mol
LogP1.23
Rot. Bonds4

About 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride

2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride (PubChem CID 67655371) has the molecular formula C8H13ClN4O2S and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride
PubChem CID67655371
Molecular FormulaC8H13ClN4O2S
Molecular Weight264.74 g/mol
Exact Mass264.04
IUPAC Name2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride
SMILESCl.NCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H12N4O2S.ClH/c9-1-2-15-8-4-5(10)7(12(13)14)3-6(8)11;/h3-4H,1-2,9-11H2;1H
InChIKeyKNJZYLKZBTUADX-UHFFFAOYSA-N
XLogP1.23
TPSA121.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
CID 15295168
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-amino-5-(2-aminoethylsulfanyl)-2-chlorophenol;hydrate;dihydrochloride
CID 22419200
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
4-amino-3-nitrobenzenethiol
CID 11423822
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride (CID 67655371) is 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride is Cl.NCCSc1cc(N)c([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride?
The InChIKey is KNJZYLKZBTUADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S.ClH/c9-1-2-15-8-4-5(10)7(12(13)14)3-6(8)11;/h3-4H,1-2,9-11H2;1H.
What are the key properties of 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride?
2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride has a molecular weight of 264.74 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 67655371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).