1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea

C22H20Cl3F3N2S — CID 118889756

IUPAC1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea
SMILESCNC(=S)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H20Cl3F3N2S/c1-29-21(31)30-11-14-5-4-13-8-12(2-6-16(13)14)3-7-17(22(26,27)28)15-9-18(23)20(25)19(24)10-15/h2-3,6-10,14,17H,4-5,11H2,1H3,(H2,29,30,31)/b7-3+
InChIKeyJIFKSBDPIUHCGG-XVNBXDOJSA-N
MW507.84 g/mol
LogP7.13
Rot. Bonds5

About 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea

1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea (PubChem CID 118889756) has the molecular formula C22H20Cl3F3N2S and a molecular weight of 507.84 g/mol. Its IUPAC name is 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea
PubChem CID118889756
Molecular FormulaC22H20Cl3F3N2S
Molecular Weight507.84 g/mol
Exact Mass506.04
IUPAC Name1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea
SMILESCNC(=S)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H20Cl3F3N2S/c1-29-21(31)30-11-14-5-4-13-8-12(2-6-16(13)14)3-7-17(22(26,27)28)15-9-18(23)20(25)19(24)10-15/h2-3,6-10,14,17H,4-5,11H2,1H3,(H2,29,30,31)/b7-3+
InChIKeyJIFKSBDPIUHCGG-XVNBXDOJSA-N
XLogP7.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-methyl-3-(5-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)-but-1-enyl)-2,3-dihydro-1H-inden-1-yl)thiourea
CID 86675159
(E)-1-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-ethylthiourea
CID 86722546
1-prop-2-enyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308700
1-ethyl-3-[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 89308791
1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
CID 89309788
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90226551
N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine
CID 123202683
1-[[2-Chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
CID 123463148
1-[[2-Chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-ethylthiourea
CID 123466082
3-[[2-Chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1-ethyl-1-methylthiourea
CID 123653904
1-ethyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 123658618
1-methyl-3-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]thiourea
CID 123731937

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea?
The IUPAC name of 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea (CID 118889756) is 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea?
The canonical SMILES for 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea is CNC(=S)NCC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea?
The InChIKey is JIFKSBDPIUHCGG-XVNBXDOJSA-N. The full InChI is InChI=1S/C22H20Cl3F3N2S/c1-29-21(31)30-11-14-5-4-13-8-12(2-6-16(13)14)3-7-17(22(26,27)28)15-9-18(23)20(25)19(24)10-15/h2-3,6-10,14,17H,4-5,11H2,1H3,(H2,29,30,31)/b7-3+.
What are the key properties of 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea?
1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea has a molecular weight of 507.84 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methyl]thiourea is sourced from PubChem (CID 118889756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).