3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

C13H16N2O3S2 — CID 3034161

IUPAC3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-5-4-6-11(7-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)
InChIKeyCZPJICORFJDWLW-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.31
Rot. Bonds2

About 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (PubChem CID 3034161) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
PubChem CID3034161
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-5-4-6-11(7-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)
InChIKeyCZPJICORFJDWLW-UHFFFAOYSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(2-mercaptophenyl)-4,4,6-trimethyl-
CID 3048646
3-[3-(Dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
CID 3510249
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 4197461
1-Cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4831884
2-(3,4-Dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-5-methylbenzenesulfonic acid
CID 3034176
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide
CID 3438091
N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 5031650
2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide
CID 90654788
2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(p-sulfophenyl)-
CID 3034506
4-(Phenylcarbamothioylamino)benzenesulfonyl chloride
CID 73355544

Frequently Asked Questions

What is the IUPAC name of 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The IUPAC name of 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (CID 3034161) is 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is CC1=CC(C)(C)NC(=S)N1c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The InChIKey is CZPJICORFJDWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-5-4-6-11(7-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18).
What are the key properties of 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid has a molecular weight of 312.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is sourced from PubChem (CID 3034161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).