[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine

C12H13N5O2S — CID 80923605

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine
SMILESCc1cc(C)nc(Sc2cccc(NN)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O2S/c1-7-6-8(2)15-12(14-7)20-10-5-3-4-9(16-13)11(10)17(18)19/h3-6,16H,13H2,1-2H3
InChIKeyIFIGHEXYHVMLQZ-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.44
Rot. Bonds4

About [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine

[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine (PubChem CID 80923605) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine
PubChem CID80923605
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine
SMILESCc1cc(C)nc(Sc2cccc(NN)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O2S/c1-7-6-8(2)15-12(14-7)20-10-5-3-4-9(16-13)11(10)17(18)19/h3-6,16H,13H2,1-2H3
InChIKeyIFIGHEXYHVMLQZ-UHFFFAOYSA-N
XLogP2.44
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-(2-chlorophenyl)sulfanyl-2-nitrophenyl]hydrazine
CID 80921971
[3-(1,3-benzoxazol-2-ylsulfanyl)-2-nitrophenyl]hydrazine
CID 80924012
2-(3-hydrazinyl-2-nitrophenyl)sulfanylethanol
CID 80921748
(3-butan-2-ylsulfanyl-2-nitrophenyl)hydrazine
CID 80925330
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
4-cyclopropyl-3-(3-hydrazinyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928909
3-hydrazinyl-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
CID 115549594
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 115549498

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine (CID 80923605) is [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine is Cc1cc(C)nc(Sc2cccc(NN)c2[N+](=O)[O-])n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine?
The InChIKey is IFIGHEXYHVMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-6-8(2)15-12(14-7)20-10-5-3-4-9(16-13)11(10)17(18)19/h3-6,16H,13H2,1-2H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine?
[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine has a molecular weight of 291.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]hydrazine is sourced from PubChem (CID 80923605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).