3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline

C10H16N4O2S — CID 80913011

IUPAC3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
SMILESCSCCCNc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O2S/c1-17-4-2-3-12-8-5-9(13-11)7-10(6-8)14(15)16/h5-7,12-13H,2-4,11H2,1H3
InChIKeyGGGMBUUENFKUCJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.05
Rot. Bonds7

About 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline

3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline (PubChem CID 80913011) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
PubChem CID80913011
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
SMILESCSCCCNc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H16N4O2S/c1-17-4-2-3-12-8-5-9(13-11)7-10(6-8)14(15)16/h5-7,12-13H,2-4,11H2,1H3
InChIKeyGGGMBUUENFKUCJ-UHFFFAOYSA-N
XLogP2.05
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
CID 103466749
2-(3-hydrazinyl-5-nitroanilino)acetamide
CID 80931618
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
N-[2-(4-chlorophenyl)ethyl]-3-hydrazinyl-5-nitroaniline
CID 80899206
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
CID 80929129
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
N-(2,2-dimethylheptyl)-3-hydrazinyl-5-nitroaniline
CID 80929398
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

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The IUPAC name of 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline (CID 80913011) is 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The canonical SMILES for 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline is CSCCCNc1cc(NN)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The InChIKey is GGGMBUUENFKUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-17-4-2-3-12-8-5-9(13-11)7-10(6-8)14(15)16/h5-7,12-13H,2-4,11H2,1H3.
What are the key properties of 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline?
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline has a molecular weight of 256.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline is sourced from PubChem (CID 80913011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).