N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C20H19F6N3S — CID 146037857

IUPACN-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(CN2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F6N3S/c21-19(22,23)15-3-1-14(2-4-15)13-28-9-11-29(12-10-28)18(30)27-17-7-5-16(6-8-17)20(24,25)26/h1-8H,9-13H2,(H,27,30)
InChIKeyDFEZQABCKWXBOU-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.24
Rot. Bonds3

About N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 146037857) has the molecular formula C20H19F6N3S and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID146037857
Molecular FormulaC20H19F6N3S
Molecular Weight447.45 g/mol
Exact Mass447.12
IUPAC NameN-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1ccc(CN2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H19F6N3S/c21-19(22,23)15-3-1-14(2-4-15)13-28-9-11-29(12-10-28)18(30)27-17-7-5-16(6-8-17)20(24,25)26/h1-8H,9-13H2,(H,27,30)
InChIKeyDFEZQABCKWXBOU-UHFFFAOYSA-N
XLogP5.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.24
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 N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 146037857) is N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is FC(F)(F)c1ccc(CN2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is DFEZQABCKWXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3S/c21-19(22,23)15-3-1-14(2-4-15)13-28-9-11-29(12-10-28)18(30)27-17-7-5-16(6-8-17)20(24,25)26/h1-8H,9-13H2,(H,27,30).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 447.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 146037857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).