1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea

C16H18N6O2S2 — CID 9215710

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCc2nnc3ccccn23)c1
InChIInChI=1S/C16H18N6O2S2/c1-21(2)26(23,24)13-7-5-6-12(10-13)18-16(25)17-11-15-20-19-14-8-3-4-9-22(14)15/h3-10H,11H2,1-2H3,(H2,17,18,25)
InChIKeyNJTVJROVGLQBDL-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.47
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (PubChem CID 9215710) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
PubChem CID9215710
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NCc2nnc3ccccn23)c1
InChIInChI=1S/C16H18N6O2S2/c1-21(2)26(23,24)13-7-5-6-12(10-13)18-16(25)17-11-15-20-19-14-8-3-4-9-22(14)15/h3-10H,11H2,1-2H3,(H2,17,18,25)
InChIKeyNJTVJROVGLQBDL-UHFFFAOYSA-N
XLogP1.47
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.47
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

1-(4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215691
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
2-(dimethylamino)-N-[3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111013707
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[4-(difluoromethoxy)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea
CID 9215788
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
2-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(2-ethylphenyl)acetamide
CID 8628422
1-(3-ethynylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 86988197

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea (CID 9215710) is 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2nnc3ccccn23)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
The InChIKey is NJTVJROVGLQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-21(2)26(23,24)13-7-5-6-12(10-13)18-16(25)17-11-15-20-19-14-8-3-4-9-22(14)15/h3-10H,11H2,1-2H3,(H2,17,18,25).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea has a molecular weight of 390.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 9215710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).