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

C32H33F3N8O2S2 — CID 160823640

IUPACtert-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
SMILES[C-]#[N+]c1ccc(N2C(=S)N(N3CCN(C(=O)OC(C)(C)C)CC3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C32H33F3N8O2S2/c1-20-17-23(9-10-25(20)37-5)42-26(39-27(46)38-22-8-7-21(19-36)24(18-22)32(33,34)35)31(11-6-12-31)43(28(42)47)41-15-13-40(14-16-41)29(44)45-30(2,3)4/h7-10,17-18H,6,11-16H2,1-4H3,(H,38,46)
InChIKeyLOEXOLBFCVUJEG-UHFFFAOYSA-N
MW682.80 g/mol
LogP7.03
Rot. Bonds3

About 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

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 (PubChem CID 160823640) has the molecular formula C32H33F3N8O2S2 and a molecular weight of 682.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160823640
Molecular FormulaC32H33F3N8O2S2
Molecular Weight682.80 g/mol
Exact Mass682.21
IUPAC Nametert-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
SMILES[C-]#[N+]c1ccc(N2C(=S)N(N3CCN(C(=O)OC(C)(C)C)CC3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C32H33F3N8O2S2/c1-20-17-23(9-10-25(20)37-5)42-26(39-27(46)38-22-8-7-21(19-36)24(18-22)32(33,34)35)31(11-6-12-31)43(28(42)47)41-15-13-40(14-16-41)29(44)45-30(2,3)4/h7-10,17-18H,6,11-16H2,1-4H3,(H,38,46)
InChIKeyLOEXOLBFCVUJEG-UHFFFAOYSA-N
XLogP7.03
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-[4-(hydroxymethyl)phenyl]-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]thiourea;hexaheptaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-heptatriacontaynenitrile
CID 159093029
(1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea
CID 15952885
(3Z)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]thiourea
CID 46889442
tert-butyl 4-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl-(1-methanimidoylcyclobutyl)amino]phenyl]piperazine-1-carboxylate
CID 89276670
tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 88849862
4-[[4-[2-[4-(4-isocyano-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 58118385
tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
CID 162434454
tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
CID 155308350
tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 162681765
tert-butyl 4-[[5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 134164372
4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134374755
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N2C(=S)N(N3CCN(C(=O)OC(C)(C)C)CC3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 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?
The InChIKey is LOEXOLBFCVUJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2S2/c1-20-17-23(9-10-25(20)37-5)42-26(39-27(46)38-22-8-7-21(19-36)24(18-22)32(33,34)35)31(11-6-12-31)43(28(42)47)41-15-13-40(14-16-41)29(44)45-30(2,3)4/h7-10,17-18H,6,11-16H2,1-4H3,(H,38,46).
What are the key properties of 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?
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 has a molecular weight of 682.80 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160823640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).