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

C11H12N4O2S — CID 80843953

IUPAC2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C11H12N4O2S/c1-7(11-13-5-6-18-11)14-9-4-2-3-8(12)10(9)15(16)17/h2-7,14H,12H2,1H3
InChIKeyVFYSRRUMYNAWJY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.81
Rot. Bonds4

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

2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80843953) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80843953
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C11H12N4O2S/c1-7(11-13-5-6-18-11)14-9-4-2-3-8(12)10(9)15(16)17/h2-7,14H,12H2,1H3
InChIKeyVFYSRRUMYNAWJY-UHFFFAOYSA-N
XLogP2.81
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.81
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

2-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]pyridin-3-amine
CID 112689948
2-nitro-3-N-(1-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80782253
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
2-methyl-3-[1-(1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 64993195
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-fluoro-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]aniline
CID 96824348
4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine
CID 63612753
3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 115928704
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
2-[2-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]acetamide
CID 64993085

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (CID 80843953) is 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is CC(Nc1cccc(N)c1[N+](=O)[O-])c1nccs1.
What is the InChIKey of 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is VFYSRRUMYNAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(11-13-5-6-18-11)14-9-4-2-3-8(12)10(9)15(16)17/h2-7,14H,12H2,1H3.
What are the key properties of 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 264.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80843953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).