4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C19H17ClF3N3OS — CID 59486338

IUPAC4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3OS/c20-15-7-6-14(19(21,22)23)12-16(15)24-18(28)26-10-8-25(9-11-26)17(27)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,24,28)
InChIKeyKTPDMBMCSNFKDR-UHFFFAOYSA-N
MW427.88 g/mol
LogP4.51
Rot. Bonds2

About 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 59486338) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID59486338
Molecular FormulaC19H17ClF3N3OS
Molecular Weight427.88 g/mol
Exact Mass427.07
IUPAC Name4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H17ClF3N3OS/c20-15-7-6-14(19(21,22)23)12-16(15)24-18(28)26-10-8-25(9-11-26)17(27)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,24,28)
InChIKeyKTPDMBMCSNFKDR-UHFFFAOYSA-N
XLogP4.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 59486338) is 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is O=C(c1ccccc1)N1CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is KTPDMBMCSNFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c20-15-7-6-14(19(21,22)23)12-16(15)24-18(28)26-10-8-25(9-11-26)17(27)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,24,28).
What are the key properties of 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 427.88 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 59486338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).