3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid

C12H11N5O2S2 — CID 145474125

IUPAC3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid
SMILESCSc1nc(-c2cccc(S(=O)O)c2)nc(NN)c1C#N
InChIInChI=1S/C12H11N5O2S2/c1-20-12-9(6-13)11(17-14)15-10(16-12)7-3-2-4-8(5-7)21(18)19/h2-5H,14H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKTKXXFXBXHUXLO-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.60
Rot. Bonds4

About 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid

3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid (PubChem CID 145474125) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid
PubChem CID145474125
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid
SMILESCSc1nc(-c2cccc(S(=O)O)c2)nc(NN)c1C#N
InChIInChI=1S/C12H11N5O2S2/c1-20-12-9(6-13)11(17-14)15-10(16-12)7-3-2-4-8(5-7)21(18)19/h2-5H,14H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKTKXXFXBXHUXLO-UHFFFAOYSA-N
XLogP1.60
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
CID 25065450
4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride
CID 139881736
2-(4-hydroxyphenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 135955111
4-amino-5-methyl-2-methylsulfanyl-7-oxo-8H-1,8-naphthyridine-3-carbonitrile
CID 139236400
4-hydrazinyl-2-methylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
CID 155927418
6-(3,4-dimethylphenyl)-2-hydrazinyl-4-phenylpyridine-3-carbonitrile
CID 71325021
2-methylsulfanyl-6-oxo-4-[3-(2H-tetrazol-5-yl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589511
(5-cyano-2,6-diphenylpyrimidin-4-yl)urea
CID 14983641
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
2-(2-chlorophenyl)-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 25065868
[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]hydrazine
CID 62252767
4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-naphthalen-1-ylpyrimidine-5-carbonitrile
CID 25066085

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid?
The IUPAC name of 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid (CID 145474125) is 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid?
The canonical SMILES for 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid is CSc1nc(-c2cccc(S(=O)O)c2)nc(NN)c1C#N.
What is the InChIKey of 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid?
The InChIKey is KTKXXFXBXHUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-20-12-9(6-13)11(17-14)15-10(16-12)7-3-2-4-8(5-7)21(18)19/h2-5H,14H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid?
3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid has a molecular weight of 321.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4-hydrazinyl-6-methylsulfanylpyrimidin-2-yl)benzenesulfinic acid is sourced from PubChem (CID 145474125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).