2-ethylsulfanyl-5-nitrobenzene-1,4-diamine

C8H11N3O2S — CID 15295156

IUPAC2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
SMILESCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H11N3O2S/c1-2-14-8-4-5(9)7(11(12)13)3-6(8)10/h3-4H,2,9-10H2,1H3
InChIKeyKBIKGRHVCTVXQK-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.87
Rot. Bonds3

About 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine

2-ethylsulfanyl-5-nitrobenzene-1,4-diamine (PubChem CID 15295156) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
PubChem CID15295156
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
SMILESCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C8H11N3O2S/c1-2-14-8-4-5(9)7(11(12)13)3-6(8)10/h3-4H,2,9-10H2,1H3
InChIKeyKBIKGRHVCTVXQK-UHFFFAOYSA-N
XLogP1.87
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride
CID 67655371
N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
CID 15295168
3-ethylsulfanyl-4-nitroaniline
CID 19431123
4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
2-ethylsulfanyl-4,5-difluoroaniline
CID 130536650
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
5-amino-2,4-dinitrobenzenethiol
CID 88541379
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine (CID 15295156) is 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine is CCSc1cc(N)c([N+](=O)[O-])cc1N.
What is the InChIKey of 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine?
The InChIKey is KBIKGRHVCTVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-14-8-4-5(9)7(11(12)13)3-6(8)10/h3-4H,2,9-10H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine?
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine has a molecular weight of 213.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 15295156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).