tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate

C29H33F3N6O2S — CID 89276670

IUPACtert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate
SMILES[H]/N=C/C1(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CCC1
InChIInChI=1S/C29H33F3N6O2S/c1-27(2,3)40-26(39)37-15-13-36(14-16-37)22-7-9-23(10-8-22)38(28(19-34)11-4-12-28)25(41)35-21-6-5-20(18-33)24(17-21)29(30,31)32/h5-10,17,19,34H,4,11-16H2,1-3H3,(H,35,41)/b34-19+
InChIKeyURPDLSOXNDVMBT-ALQBTCKLSA-N
MW586.68 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 89276670) has the molecular formula C29H33F3N6O2S and a molecular weight of 586.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID89276670
Molecular FormulaC29H33F3N6O2S
Molecular Weight586.68 g/mol
Exact Mass586.23
IUPAC Nametert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate
SMILES[H]/N=C/C1(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CCC1
InChIInChI=1S/C29H33F3N6O2S/c1-27(2,3)40-26(39)37-15-13-36(14-16-37)22-7-9-23(10-8-22)38(28(19-34)11-4-12-28)25(41)35-21-6-5-20(18-33)24(17-21)29(30,31)32/h5-10,17,19,34H,4,11-16H2,1-3H3,(H,35,41)/b34-19+
InChIKeyURPDLSOXNDVMBT-ALQBTCKLSA-N
XLogP6.41
TPSA95.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
tert-butyl 4-[8-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioylimino]-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]piperazine-1-carboxylate
CID 160823640
tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
CID 155308350
tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
CID 162434454
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
CID 88850040
CID 88850040
2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid
CID 51347165
tert-butyl 8-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 172908838
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate (CID 89276670) is tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate is [H]/N=C/C1(N(C(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CCC1.
What is the InChIKey of tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is URPDLSOXNDVMBT-ALQBTCKLSA-N. The full InChI is InChI=1S/C29H33F3N6O2S/c1-27(2,3)40-26(39)37-15-13-36(14-16-37)22-7-9-23(10-8-22)38(28(19-34)11-4-12-28)25(41)35-21-6-5-20(18-33)24(17-21)29(30,31)32/h5-10,17,19,34H,4,11-16H2,1-3H3,(H,35,41)/b34-19+.
What are the key properties of tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 586.68 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 89276670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).