1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine

C13H16N4O2S — CID 80827672

IUPAC1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCCNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-2-14-10-7-11(9-12(8-10)17(18)19)15-4-3-13-16-5-6-20-13/h5-9,14-15H,2-4H2,1H3
InChIKeyLEGFVKJVEMWLHQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.14
Rot. Bonds7

About 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine

1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80827672) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80827672
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCCNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-2-14-10-7-11(9-12(8-10)17(18)19)15-4-3-13-16-5-6-20-13/h5-9,14-15H,2-4H2,1H3
InChIKeyLEGFVKJVEMWLHQ-UHFFFAOYSA-N
XLogP3.14
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
3-hydrazinyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80914336
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 106424261
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (CID 80827672) is 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is CCNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is LEGFVKJVEMWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-14-10-7-11(9-12(8-10)17(18)19)15-4-3-13-16-5-6-20-13/h5-9,14-15H,2-4H2,1H3.
What are the key properties of 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 292.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80827672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).