1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine

C17H15N5O2S — CID 22526673

IUPAC1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
SMILESCc1ccc(Sc2ncnc(NNc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2S/c1-12-7-9-14(10-8-12)25-17-15(22(23)24)16(18-11-19-17)21-20-13-5-3-2-4-6-13/h2-11,20H,1H3,(H,18,19,21)
InChIKeyCYRBJXBFRXMCFY-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.28
Rot. Bonds6

About 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine

1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine (PubChem CID 22526673) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
PubChem CID22526673
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine
SMILESCc1ccc(Sc2ncnc(NNc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O2S/c1-12-7-9-14(10-8-12)25-17-15(22(23)24)16(18-11-19-17)21-20-13-5-3-2-4-6-13/h2-11,20H,1H3,(H,18,19,21)
InChIKeyCYRBJXBFRXMCFY-UHFFFAOYSA-N
XLogP4.28
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22531918
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
6-(4-methylphenyl)sulfanyl-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22534278
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
5-nitro-N-(4-phenyldiazenylphenyl)-6-phenylsulfanylpyrimidin-4-amine
CID 22529055

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The IUPAC name of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine (CID 22526673) is 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine.
What is the SMILES notation for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The canonical SMILES for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine is Cc1ccc(Sc2ncnc(NNc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The InChIKey is CYRBJXBFRXMCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-12-7-9-14(10-8-12)25-17-15(22(23)24)16(18-11-19-17)21-20-13-5-3-2-4-6-13/h2-11,20H,1H3,(H,18,19,21).
What are the key properties of 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine has a molecular weight of 353.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2-phenylhydrazine is sourced from PubChem (CID 22526673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).