tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate

C18H21F6N3O2S — CID 127097946

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F6N3O2S/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)14(30)25-13-9-11(17(19,20)21)8-12(10-13)18(22,23)24/h8-10H,4-7H2,1-3H3,(H,25,30)
InChIKeyXMMPKSPQBKSJNF-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.97
Rot. Bonds1

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 127097946) has the molecular formula C18H21F6N3O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID127097946
Molecular FormulaC18H21F6N3O2S
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H21F6N3O2S/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)14(30)25-13-9-11(17(19,20)21)8-12(10-13)18(22,23)24/h8-10H,4-7H2,1-3H3,(H,25,30)
InChIKeyXMMPKSPQBKSJNF-UHFFFAOYSA-N
XLogP4.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(4-butylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2193150
Ethyl 4-[(2-propan-2-ylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 2468648
Ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 892310
Ethyl 4-([2-(dimethylamino)ethyl]{[(3,5-dimethylphenyl)amino]carbonothioyl}amino)piperidine-1-carboxylate
CID 12005257
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
CID 44534623
4-acetyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2116191
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
CID 2802218
Serine Hydrolase Inhibitor-4
CID 2796167
Ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 3451027
4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3775273
Ethyl 4-[(4-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 805706
Ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate (CID 127097946) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is XMMPKSPQBKSJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O2S/c1-16(2,3)29-15(28)27-6-4-26(5-7-27)14(30)25-13-9-11(17(19,20)21)8-12(10-13)18(22,23)24/h8-10H,4-7H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 127097946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).