(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

C29H20F6N6S2 — CID 46889442

IUPAC(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
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N\C(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)C2(C)C)cc1
InChIInChI=1S/C29H20F6N6S2/c1-16-4-9-20(10-5-16)41-26(43)40(21-11-7-18(15-37)23(13-21)29(33,34)35)24(27(41,2)3)39-25(42)38-19-8-6-17(14-36)22(12-19)28(30,31)32/h4-13H,1-3H3,(H,38,42)/b39-24-
InChIKeyRNRISGUDNIFKHV-SGFZWYBVSA-N
MW630.64 g/mol
LogP7.96
Rot. Bonds3

About (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

(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 (PubChem CID 46889442) has the molecular formula C29H20F6N6S2 and a molecular weight of 630.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46889442
Molecular FormulaC29H20F6N6S2
Molecular Weight630.64 g/mol
Exact Mass630.11
IUPAC Name(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
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N\C(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)C2(C)C)cc1
InChIInChI=1S/C29H20F6N6S2/c1-16-4-9-20(10-5-16)41-26(43)40(21-11-7-18(15-37)23(13-21)29(33,34)35)24(27(41,2)3)39-25(42)38-19-8-6-17(14-36)22(12-19)28(30,31)32/h4-13H,1-3H3,(H,38,42)/b39-24-
InChIKeyRNRISGUDNIFKHV-SGFZWYBVSA-N
XLogP7.96
TPSA78.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
CID 73204931
(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
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
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
4-[(8E)-8-(anilinomethylimino)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134374755
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
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
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163670791
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N\C(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)C2(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is RNRISGUDNIFKHV-SGFZWYBVSA-N. The full InChI is InChI=1S/C29H20F6N6S2/c1-16-4-9-20(10-5-16)41-26(43)40(21-11-7-18(15-37)23(13-21)29(33,34)35)24(27(41,2)3)39-25(42)38-19-8-6-17(14-36)22(12-19)28(30,31)32/h4-13H,1-3H3,(H,38,42)/b39-24-.
What are the key properties of (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?
(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 has a molecular weight of 630.64 g/mol, XLogP of 7.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46889442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).