3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline

C12H14N4O2S — CID 80908185

IUPAC3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2cccc(NN)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O2S/c1-8-5-6-9(19-8)7-14-10-3-2-4-11(15-13)12(10)16(17)18/h2-6,14-15H,7,13H2,1H3
InChIKeyDCCSBBIUEDLORI-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.86
Rot. Bonds5

About 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline

3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 80908185) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID80908185
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2cccc(NN)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H14N4O2S/c1-8-5-6-9(19-8)7-14-10-3-2-4-11(15-13)12(10)16(17)18/h2-6,14-15H,7,13H2,1H3
InChIKeyDCCSBBIUEDLORI-UHFFFAOYSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
3-hydrazinyl-N-(3-methylbutyl)-2-nitroaniline
CID 80931845
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
3-hydrazinyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 106424721
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
2-(3-hydrazinyl-2-nitroanilino)-N-propan-2-ylacetamide
CID 80907483
3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
CID 115542498

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline (CID 80908185) is 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline is Cc1ccc(CNc2cccc(NN)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is DCCSBBIUEDLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-5-6-9(19-8)7-14-10-3-2-4-11(15-13)12(10)16(17)18/h2-6,14-15H,7,13H2,1H3.
What are the key properties of 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline?
3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 278.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 80908185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).