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

C12H14N4O2S — CID 80828286

IUPAC1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-13-9-6-10(8-11(7-9)16(17)18)14-3-2-12-15-4-5-19-12/h4-8,13-14H,2-3H2,1H3
InChIKeyUENWTNWHSLSWEF-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.75
Rot. Bonds6

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

1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80828286) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80828286
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-13-9-6-10(8-11(7-9)16(17)18)14-3-2-12-15-4-5-19-12/h4-8,13-14H,2-3H2,1H3
InChIKeyUENWTNWHSLSWEF-UHFFFAOYSA-N
XLogP2.75
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.75
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-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
3-hydrazinyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80914336
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine (CID 80828286) is 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is CNc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is UENWTNWHSLSWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-13-9-6-10(8-11(7-9)16(17)18)14-3-2-12-15-4-5-19-12/h4-8,13-14H,2-3H2,1H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine?
1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 278.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80828286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).