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

C13H13F6N3S — CID 127057311

IUPACN-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6N3S/c14-12(15,16)8-5-9(13(17,18)19)7-10(6-8)21-11(23)22-3-1-20-2-4-22/h5-7,20H,1-4H2,(H,21,23)
InChIKeyNCRXSSIMSDZNBW-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.33
Rot. Bonds1

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

N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 127057311) has the molecular formula C13H13F6N3S and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID127057311
Molecular FormulaC13H13F6N3S
Molecular Weight357.32 g/mol
Exact Mass357.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cc(NC(=S)N2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6N3S/c14-12(15,16)8-5-9(13(17,18)19)7-10(6-8)21-11(23)22-3-1-20-2-4-22/h5-7,20H,1-4H2,(H,21,23)
InChIKeyNCRXSSIMSDZNBW-UHFFFAOYSA-N
XLogP3.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 127057311) is N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cc(NC(=S)N2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is NCRXSSIMSDZNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3S/c14-12(15,16)8-5-9(13(17,18)19)7-10(6-8)21-11(23)22-3-1-20-2-4-22/h5-7,20H,1-4H2,(H,21,23).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 357.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 127057311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).