3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide

C12H13N5O2S2 — CID 106596464

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccnc2C(N)=S)n1
InChIInChI=1S/C12H13N5O2S2/c1-7-6-8(2)16-12(15-7)17-21(18,19)9-4-3-5-14-10(9)11(13)20/h3-6H,1-2H3,(H2,13,20)(H,15,16,17)
InChIKeyYUNUKZTVYSMGSX-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.92
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide

3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596464) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596464
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cccnc2C(N)=S)n1
InChIInChI=1S/C12H13N5O2S2/c1-7-6-8(2)16-12(15-7)17-21(18,19)9-4-3-5-14-10(9)11(13)20/h3-6H,1-2H3,(H2,13,20)(H,15,16,17)
InChIKeyYUNUKZTVYSMGSX-UHFFFAOYSA-N
XLogP0.92
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
N-(4,6-dimethylpyrimidin-2-yl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62162278
3-[(2,6-dibromophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107600488
3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596311
3-(pyridin-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596301
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596336
3-(2,4,4-trimethylpentan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597062
3-[(2,5-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596322
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597973

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide (CID 106596464) is 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide is Cc1cc(C)nc(NS(=O)(=O)c2cccnc2C(N)=S)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is YUNUKZTVYSMGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-7-6-8(2)16-12(15-7)17-21(18,19)9-4-3-5-14-10(9)11(13)20/h3-6H,1-2H3,(H2,13,20)(H,15,16,17).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide?
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 323.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).