3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol

C11H18N4O3S — CID 106163685

IUPAC3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3S/c1-7(10(6-16)19-2)13-8-4-3-5-9(14-12)11(8)15(17)18/h3-5,7,10,13-14,16H,6,12H2,1-2H3
InChIKeyLKXOXGHBRHFLSH-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.40
Rot. Bonds7

About 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol

3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 106163685) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
PubChem CID106163685
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3S/c1-7(10(6-16)19-2)13-8-4-3-5-9(14-12)11(8)15(17)18/h3-5,7,10,13-14,16H,6,12H2,1-2H3
InChIKeyLKXOXGHBRHFLSH-UHFFFAOYSA-N
XLogP1.40
TPSA113.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
2-(3-hydrazinyl-2-nitroanilino)-N-propan-2-ylacetamide
CID 80907483
methyl 2-(3-hydrazinyl-2-nitroanilino)propanoate
CID 80897344
3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163701
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
N-(1-cyclopropylethyl)-3-hydrazinyl-2-nitroaniline
CID 80906458
(3-butan-2-ylsulfanyl-2-nitrophenyl)hydrazine
CID 80925330
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol (CID 106163685) is 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1cccc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is LKXOXGHBRHFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7(10(6-16)19-2)13-8-4-3-5-9(14-12)11(8)15(17)18/h3-5,7,10,13-14,16H,6,12H2,1-2H3.
What are the key properties of 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 286.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106163685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).