3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline

C12H18N4O2S — CID 113488480

IUPAC3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
SMILESNNc1cccc(NCC2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c13-15-11-3-1-2-10(12(11)16(17)18)14-8-9-4-6-19-7-5-9/h1-3,9,14-15H,4-8,13H2
InChIKeyMGIKQXIQOLRAGL-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.44
Rot. Bonds5

About 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline

3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline (PubChem CID 113488480) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
PubChem CID113488480
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
SMILESNNc1cccc(NCC2CCSCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O2S/c13-15-11-3-1-2-10(12(11)16(17)18)14-8-9-4-6-19-7-5-9/h1-3,9,14-15H,4-8,13H2
InChIKeyMGIKQXIQOLRAGL-UHFFFAOYSA-N
XLogP2.44
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.44
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-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 80915431
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 80924148
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-2-nitroaniline
CID 80900155
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
1-cyclopropyl-2-(3-hydrazinyl-2-nitroanilino)ethanol
CID 80914199
N'-cyclopropyl-N-(3-hydrazinyl-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 80919667

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline?
The IUPAC name of 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline (CID 113488480) is 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline.
What is the SMILES notation for 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline?
The canonical SMILES for 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline is NNc1cccc(NCC2CCSCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline?
The InChIKey is MGIKQXIQOLRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-15-11-3-1-2-10(12(11)16(17)18)14-8-9-4-6-19-7-5-9/h1-3,9,14-15H,4-8,13H2.
What are the key properties of 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline?
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline has a molecular weight of 282.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline is sourced from PubChem (CID 113488480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).