[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide

C18H15BrF3N3O2S — CID 155235322

IUPAC[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIInChI=1S/C18H14F3N3O2S.BrH/c19-18(20,21)13-3-1-2-12-14(13)24(16(26)15(12)25)8-10-4-6-11(7-5-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H
InChIKeyOHCHONGYZOJPLR-UHFFFAOYSA-N
MW474.30 g/mol
LogP4.14
Rot. Bonds4

About [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide

[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 155235322) has the molecular formula C18H15BrF3N3O2S and a molecular weight of 474.30 g/mol. Its IUPAC name is [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
PubChem CID155235322
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Name[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1
InChIInChI=1S/C18H14F3N3O2S.BrH/c19-18(20,21)13-3-1-2-12-14(13)24(16(26)15(12)25)8-10-4-6-11(7-5-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H
InChIKeyOHCHONGYZOJPLR-UHFFFAOYSA-N
XLogP4.14
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide (CID 155235322) is [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1.
What is the InChIKey of [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is OHCHONGYZOJPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S.BrH/c19-18(20,21)13-3-1-2-12-14(13)24(16(26)15(12)25)8-10-4-6-11(7-5-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H.
What are the key properties of [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide?
[4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 474.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,3-dioxo-7-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 155235322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).