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

C19H19F4N3S — CID 45368551

IUPACN-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H19F4N3S/c20-16-5-7-17(8-6-16)24-18(27)26-11-9-25(10-12-26)13-14-1-3-15(4-2-14)19(21,22)23/h1-8H,9-13H2,(H,24,27)
InChIKeyBINVCVSLPJNHDO-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.36
Rot. Bonds3

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

N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 45368551) has the molecular formula C19H19F4N3S and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID45368551
Molecular FormulaC19H19F4N3S
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC NameN-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C19H19F4N3S/c20-16-5-7-17(8-6-16)24-18(27)26-11-9-25(10-12-26)13-14-1-3-15(4-2-14)19(21,22)23/h1-8H,9-13H2,(H,24,27)
InChIKeyBINVCVSLPJNHDO-UHFFFAOYSA-N
XLogP4.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.36
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-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 45368551) is N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is BINVCVSLPJNHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3S/c20-16-5-7-17(8-6-16)24-18(27)26-11-9-25(10-12-26)13-14-1-3-15(4-2-14)19(21,22)23/h1-8H,9-13H2,(H,24,27).
What are the key properties of N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 397.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 45368551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).