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

C17H14FN3O2S — CID 155235189

IUPAC[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C17H14FN3O2S/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20)
InChIKeyFBUFZFXHXQARFI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.68
Rot. Bonds4

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

[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (PubChem CID 155235189) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
PubChem CID155235189
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1
InChIInChI=1S/C17H14FN3O2S/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20)
InChIKeyFBUFZFXHXQARFI-UHFFFAOYSA-N
XLogP2.68
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.68
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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Related Compounds

[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235324
[4-[(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235311
[4-[(7-bromo-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
CID 155715222
[4-[(7-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate;hydrobromide
CID 155715220
1-(2-aminoethyl)-7-fluoroindole-2,3-dione
CID 84621035
1-[(2,3-dichlorophenyl)methyl]-7-fluoroindole-2,3-dione
CID 107306780
1-[2-(aminomethyl)prop-2-enyl]-7-fluoroindole-2,3-dione
CID 103072739
5,7-difluoro-1-[(4-fluorophenyl)methyl]indole-2,3-dione
CID 61356798
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidoselenoate
CID 160633395
7-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 116616336

Frequently Asked Questions

What is the IUPAC name of [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The IUPAC name of [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate (CID 155235189) is [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1.
What is the InChIKey of [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
The InChIKey is FBUFZFXHXQARFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-13-3-1-2-12-14(13)21(16(23)15(12)22)8-10-4-6-11(7-5-10)9-24-17(19)20/h1-7H,8-9H2,(H3,19,20).
What are the key properties of [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate?
[4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate has a molecular weight of 343.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-fluoro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 155235189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).