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

C23H20Cl3F3N2S — CID 89308700

IUPAC1-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
SMILESC=CCNC(=S)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C23H20Cl3F3N2S/c1-2-9-30-22(32)31-20-8-5-14-10-13(3-6-16(14)20)4-7-17(23(27,28)29)15-11-18(24)21(26)19(25)12-15/h2-4,6-7,10-12,17,20H,1,5,8-9H2,(H2,30,31,32)/b7-4+
InChIKeyBVKKGDSGBOSYHI-QPJJXVBHSA-N
MW519.85 g/mol
LogP7.64
Rot. Bonds6

About 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

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 (PubChem CID 89308700) has the molecular formula C23H20Cl3F3N2S and a molecular weight of 519.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID89308700
Molecular FormulaC23H20Cl3F3N2S
Molecular Weight519.85 g/mol
Exact Mass518.04
IUPAC Name1-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
SMILESC=CCNC(=S)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C23H20Cl3F3N2S/c1-2-9-30-22(32)31-20-8-5-14-10-13(3-6-16(14)20)4-7-17(23(27,28)29)15-11-18(24)21(26)19(25)12-15/h2-4,6-7,10-12,17,20H,1,5,8-9H2,(H2,30,31,32)/b7-4+
InChIKeyBVKKGDSGBOSYHI-QPJJXVBHSA-N
XLogP7.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.85
LogP ≤ 57.64
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=S)NC1CCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is BVKKGDSGBOSYHI-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2S/c1-2-9-30-22(32)31-20-8-5-14-10-13(3-6-16(14)20)4-7-17(23(27,28)29)15-11-18(24)21(26)19(25)12-15/h2-4,6-7,10-12,17,20H,1,5,8-9H2,(H2,30,31,32)/b7-4+.
What are the key properties of 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?
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 has a molecular weight of 519.85 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89308700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).