[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide

C17H14Br2FN3O2S — CID 155235310

IUPAC[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIInChI=1S/C17H13BrFN3O2S.BrH/c18-13-6-11(19)5-12-14(13)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H
InChIKeySJVIFAHEYOYBDV-UHFFFAOYSA-N
MW503.19 g/mol
LogP4.02
Rot. Bonds4

About [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide

[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 155235310) has the molecular formula C17H14Br2FN3O2S and a molecular weight of 503.19 g/mol. Its IUPAC name is [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
PubChem CID155235310
Molecular FormulaC17H14Br2FN3O2S
Molecular Weight503.19 g/mol
Exact Mass500.92
IUPAC Name[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIInChI=1S/C17H13BrFN3O2S.BrH/c18-13-6-11(19)5-12-14(13)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H
InChIKeySJVIFAHEYOYBDV-UHFFFAOYSA-N
XLogP4.02
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 54.02
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-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide (CID 155235310) is [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1.
What is the InChIKey of [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is SJVIFAHEYOYBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S.BrH/c18-13-6-11(19)5-12-14(13)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H.
What are the key properties of [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 503.19 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 155235310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).