N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide

C19H17F6N3S — CID 4615067

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(c3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3S/c20-18(21,22)13-10-14(19(23,24)25)12-15(11-13)26-17(29)28-8-6-27(7-9-28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2,(H,26,29)
InChIKeyBNVDCCQPVAVGQM-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.24
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide (PubChem CID 4615067) has the molecular formula C19H17F6N3S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
PubChem CID4615067
Molecular FormulaC19H17F6N3S
Molecular Weight433.42 g/mol
Exact Mass433.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCN(c3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3S/c20-18(21,22)13-10-14(19(23,24)25)12-15(11-13)26-17(29)28-8-6-27(7-9-28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2,(H,26,29)
InChIKeyBNVDCCQPVAVGQM-UHFFFAOYSA-N
XLogP5.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
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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Related Compounds

4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 127057311
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide (CID 4615067) is N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide is FC(F)(F)c1cc(NC(=S)N2CCN(c3ccccc3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is BNVDCCQPVAVGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3S/c20-18(21,22)13-10-14(19(23,24)25)12-15(11-13)26-17(29)28-8-6-27(7-9-28)16-4-2-1-3-5-16/h1-5,10-12H,6-9H2,(H,26,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 433.42 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 4615067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).