4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

C19H20N8O2S2 — CID 2210404

IUPAC4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H20N8O2S2/c28-31(29,25-17-20-7-1-8-21-17)16-5-3-15(4-6-16)24-19(30)27-13-11-26(12-14-27)18-22-9-2-10-23-18/h1-10H,11-14H2,(H,24,30)(H,20,21,25)
InChIKeyCQYKZKQTFFIEIS-UHFFFAOYSA-N
MW456.56 g/mol
LogP1.59
Rot. Bonds5

About 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2210404) has the molecular formula C19H20N8O2S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
PubChem CID2210404
Molecular FormulaC19H20N8O2S2
Molecular Weight456.56 g/mol
Exact Mass456.12
IUPAC Name4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H20N8O2S2/c28-31(29,25-17-20-7-1-8-21-17)16-5-3-15(4-6-16)24-19(30)27-13-11-26(12-14-27)18-22-9-2-10-23-18/h1-10H,11-14H2,(H,24,30)(H,20,21,25)
InChIKeyCQYKZKQTFFIEIS-UHFFFAOYSA-N
XLogP1.59
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
CID 2209033
N-(4-methylsulfonylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 118762508
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 11353953
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 59020534
4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 59020620
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-3-ium-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 123222207
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 5091817
2,3,4,5,6-pentafluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2169475
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (CID 2210404) is 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is CQYKZKQTFFIEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2S2/c28-31(29,25-17-20-7-1-8-21-17)16-5-3-15(4-6-16)24-19(30)27-13-11-26(12-14-27)18-22-9-2-10-23-18/h1-10H,11-14H2,(H,24,30)(H,20,21,25).
What are the key properties of 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 456.56 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2210404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).