1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea

C21H17Cl4F3N2S — CID 89309788

IUPAC1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17Cl4F3N2S/c1-2-7-29-20(31)30-11-13-5-3-12(8-16(13)22)4-6-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h2-6,8-10,15H,1,7,11H2,(H2,29,30,31)/b6-4+
InChIKeyXEVGLITYAQIONT-GQCTYLIASA-N
MW528.25 g/mol
LogP7.81
Rot. Bonds7

About 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea

1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea (PubChem CID 89309788) has the molecular formula C21H17Cl4F3N2S and a molecular weight of 528.25 g/mol. Its IUPAC name is 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
PubChem CID89309788
Molecular FormulaC21H17Cl4F3N2S
Molecular Weight528.25 g/mol
Exact Mass525.98
IUPAC Name1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H17Cl4F3N2S/c1-2-7-29-20(31)30-11-13-5-3-12(8-16(13)22)4-6-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h2-6,8-10,15H,1,7,11H2,(H2,29,30,31)/b6-4+
InChIKeyXEVGLITYAQIONT-GQCTYLIASA-N
XLogP7.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.25
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea?
The IUPAC name of 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) is 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea?
The InChIKey is XEVGLITYAQIONT-GQCTYLIASA-N. The full InChI is InChI=1S/C21H17Cl4F3N2S/c1-2-7-29-20(31)30-11-13-5-3-12(8-16(13)22)4-6-15(21(26,27)28)14-9-17(23)19(25)18(24)10-14/h2-6,8-10,15H,1,7,11H2,(H2,29,30,31)/b6-4+.
What are the key properties of 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea?
1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea has a molecular weight of 528.25 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 89309788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).