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

C106H23F6N7OS2 — CID 159093029

IUPAC1-[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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=S)N(c3ccc(CO)cc3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C76H3N.C30H20F6N6OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77;1-38-24-10-9-21(14-23(24)30(34,35)36)41-25(40-26(44)39-19-6-5-18(15-37)22(13-19)29(31,32)33)28(11-2-12-28)42(27(41)45)20-7-3-17(16-43)4-8-20/h1H3;3-10,13-14,43H,2,11-12,16H2,(H,39,44)
InChIKeyKCHTYRLGHPYVQE-UHFFFAOYSA-N
MW1588.52 g/mol
LogP8.62
Rot. Bonds4

About 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

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 (PubChem CID 159093029) has the molecular formula C106H23F6N7OS2 and a molecular weight of 1588.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159093029
Molecular FormulaC106H23F6N7OS2
Molecular Weight1588.52 g/mol
Exact Mass1587.13
IUPAC Name1-[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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=S)N(c3ccc(CO)cc3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C76H3N.C30H20F6N6OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77;1-38-24-10-9-21(14-23(24)30(34,35)36)41-25(40-26(44)39-19-6-5-18(15-37)22(13-19)29(31,32)33)28(11-2-12-28)42(27(41)45)20-7-3-17(16-43)4-8-20/h1H3;3-10,13-14,43H,2,11-12,16H2,(H,39,44)
InChIKeyKCHTYRLGHPYVQE-UHFFFAOYSA-N
XLogP8.62
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.52
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 159426474
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
(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
dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontaynenitrile;4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 160774965
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134374755
7-[4-isocyano-3-(trifluoromethyl)phenyl]-5-(4-piperazin-1-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one;nonatetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-tetracosaynenitrile
CID 158917983
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
N-(2-hydroxyethyl)-3-[4-[7-[4-isocyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]propanamide
CID 59296548
1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
CID 73204931
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=S)N(c3ccc(CO)cc3)C3(CCC3)C2=NC(=S)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KCHTYRLGHPYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H3N.C30H20F6N6OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77;1-38-24-10-9-21(14-23(24)30(34,35)36)41-25(40-26(44)39-19-6-5-18(15-37)22(13-19)29(31,32)33)28(11-2-12-28)42(27(41)45)20-7-3-17(16-43)4-8-20/h1H3;3-10,13-14,43H,2,11-12,16H2,(H,39,44).
What are the key properties of 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?
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 has a molecular weight of 1588.52 g/mol, XLogP of 8.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159093029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).