1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea

C23H22F3N5S2 — CID 73204931

IUPAC1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
SMILESCCNC(=S)N=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C23H22F3N5S2/c1-5-28-20(32)29-19-22(3,4)31(16-9-6-14(2)7-10-16)21(33)30(19)17-11-8-15(13-27)18(12-17)23(24,25)26/h6-12H,5H2,1-4H3,(H,28,32)
InChIKeyKKBFFFLFMQHVDE-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.57
Rot. Bonds3

About 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea

1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea (PubChem CID 73204931) has the molecular formula C23H22F3N5S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
PubChem CID73204931
Molecular FormulaC23H22F3N5S2
Molecular Weight489.59 g/mol
Exact Mass489.13
IUPAC Name1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea
SMILESCCNC(=S)N=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C23H22F3N5S2/c1-5-28-20(32)29-19-22(3,4)31(16-9-6-14(2)7-10-16)21(33)30(19)17-11-8-15(13-27)18(12-17)23(24,25)26/h6-12H,5H2,1-4H3,(H,28,32)
InChIKeyKKBFFFLFMQHVDE-UHFFFAOYSA-N
XLogP5.57
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(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
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
(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-[(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
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 146708524
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653
4-[3-[4-[(3S)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162619568
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea?
The IUPAC name of 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea (CID 73204931) is 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea?
The canonical SMILES for 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea is CCNC(=S)N=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C)cc2)C1(C)C.
What is the InChIKey of 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea?
The InChIKey is KKBFFFLFMQHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5S2/c1-5-28-20(32)29-19-22(3,4)31(16-9-6-14(2)7-10-16)21(33)30(19)17-11-8-15(13-27)18(12-17)23(24,25)26/h6-12H,5H2,1-4H3,(H,28,32).
What are the key properties of 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea?
1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea has a molecular weight of 489.59 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]-3-ethylthiourea is sourced from PubChem (CID 73204931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).