4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

C22H22ClFN6O2S2 — CID 2957468

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClFN6O2S2/c23-20-14-17(24)3-2-16(20)15-29-10-12-30(13-11-29)22(33)27-18-4-6-19(7-5-18)34(31,32)28-21-25-8-1-9-26-21/h1-9,14H,10-13,15H2,(H,27,33)(H,25,26,28)
InChIKeyCUVSMLCDYZKCME-UHFFFAOYSA-N
MW521.04 g/mol
LogP3.58
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2957468) has the molecular formula C22H22ClFN6O2S2 and a molecular weight of 521.04 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
PubChem CID2957468
Molecular FormulaC22H22ClFN6O2S2
Molecular Weight521.04 g/mol
Exact Mass520.09
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClFN6O2S2/c23-20-14-17(24)3-2-16(20)15-29-10-12-30(13-11-29)22(33)27-18-4-6-19(7-5-18)34(31,32)28-21-25-8-1-9-26-21/h1-9,14H,10-13,15H2,(H,27,33)(H,25,26,28)
InChIKeyCUVSMLCDYZKCME-UHFFFAOYSA-N
XLogP3.58
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide (CID 2957468) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is CUVSMLCDYZKCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S2/c23-20-14-17(24)3-2-16(20)15-29-10-12-30(13-11-29)22(33)27-18-4-6-19(7-5-18)34(31,32)28-21-25-8-1-9-26-21/h1-9,14H,10-13,15H2,(H,27,33)(H,25,26,28).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 521.04 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2957468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).