[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate

C19H13Cl3F3N3O2S — CID 3402748

IUPAC[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C19H13Cl3F3N3O2S/c1-26-18(27-11-2-3-14(22)13(7-11)19(23,24)25)31-15-8-16(29)28(17(15)30)12-5-9(20)4-10(21)6-12/h2-7,15H,8H2,1H3,(H,26,27)
InChIKeyIECQBKJOQHKDIF-UHFFFAOYSA-N
MW510.75 g/mol
LogP6.13
Rot. Bonds3

About [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate

[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate (PubChem CID 3402748) has the molecular formula C19H13Cl3F3N3O2S and a molecular weight of 510.75 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
PubChem CID3402748
Molecular FormulaC19H13Cl3F3N3O2S
Molecular Weight510.75 g/mol
Exact Mass508.97
IUPAC Name[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C19H13Cl3F3N3O2S/c1-26-18(27-11-2-3-14(22)13(7-11)19(23,24)25)31-15-8-16(29)28(17(15)30)12-5-9(20)4-10(21)6-12/h2-7,15H,8H2,1H3,(H,26,27)
InChIKeyIECQBKJOQHKDIF-UHFFFAOYSA-N
XLogP6.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The IUPAC name of [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate (CID 3402748) is [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The canonical SMILES for [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc(Cl)c(C(F)(F)F)c1)SC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
The InChIKey is IECQBKJOQHKDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3N3O2S/c1-26-18(27-11-2-3-14(22)13(7-11)19(23,24)25)31-15-8-16(29)28(17(15)30)12-5-9(20)4-10(21)6-12/h2-7,15H,8H2,1H3,(H,26,27).
What are the key properties of [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate?
[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate has a molecular weight of 510.75 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 3402748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).