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

C17H13BrFN3O2S — CID 155235311

IUPAC[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIInChI=1S/C17H13BrFN3O2S/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)
InChIKeyFCPTWDKNTHSCLY-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.44
Rot. Bonds4

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

[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (PubChem CID 155235311) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
PubChem CID155235311
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIInChI=1S/C17H13BrFN3O2S/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)
InChIKeyFCPTWDKNTHSCLY-UHFFFAOYSA-N
XLogP3.44
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.44
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?
The IUPAC name of [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (CID 155235311) is [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate is [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?
The InChIKey is FCPTWDKNTHSCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/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).
What are the key properties of [4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate has a molecular weight of 422.28 g/mol, XLogP of 3.44, 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 is sourced from PubChem (CID 155235311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).