2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine

C11H12N4O2S — CID 80846275

IUPAC2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
SMILESNc1cccc(NCCc2cscn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c12-9-2-1-3-10(11(9)15(16)17)13-5-4-8-6-18-7-14-8/h1-3,6-7,13H,4-5,12H2
InChIKeyFWRUDXSITKXTAR-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.29
Rot. Bonds5

About 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine

2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine (PubChem CID 80846275) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
PubChem CID80846275
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
SMILESNc1cccc(NCCc2cscn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O2S/c12-9-2-1-3-10(11(9)15(16)17)13-5-4-8-6-18-7-14-8/h1-3,6-7,13H,4-5,12H2
InChIKeyFWRUDXSITKXTAR-UHFFFAOYSA-N
XLogP2.29
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

4-methyl-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
3-fluoro-1-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 63829324
3-nitro-6-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-2,6-diamine
CID 79815784
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
2-hydrazinyl-6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 114045044
2-amino-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63823464
4,5-dimethyl-2-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 114281261
6-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-2,6-diamine
CID 80647285
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine (CID 80846275) is 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine is Nc1cccc(NCCc2cscn2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine?
The InChIKey is FWRUDXSITKXTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c12-9-2-1-3-10(11(9)15(16)17)13-5-4-8-6-18-7-14-8/h1-3,6-7,13H,4-5,12H2.
What are the key properties of 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine?
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine has a molecular weight of 264.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80846275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).