[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate

C19H16FN3O4S — CID 6343158

IUPAC[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O4S/c1-21-19(22-11-6-7-14-15(8-11)27-10-26-14)28-16-9-17(24)23(18(16)25)13-5-3-2-4-12(13)20/h2-8,16H,9-10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyTUBZRCPPYDCATH-INIZCTEOSA-N
MW401.42 g/mol
LogP3.02
Rot. Bonds3

About [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate

[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate (PubChem CID 6343158) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
PubChem CID6343158
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O4S/c1-21-19(22-11-6-7-14-15(8-11)27-10-26-14)28-16-9-17(24)23(18(16)25)13-5-3-2-4-12(13)20/h2-8,16H,9-10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyTUBZRCPPYDCATH-INIZCTEOSA-N
XLogP3.02
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6344172
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6552687
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
CID 3402748
methyl 4-[3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-phenylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3880582
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
4-[(3S)-3-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6343244
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346028
N-(1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183494
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
CID 40844045
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
The IUPAC name of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate (CID 6343158) is [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate is C/N=C(/Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
The InChIKey is TUBZRCPPYDCATH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-21-19(22-11-6-7-14-15(8-11)27-10-26-14)28-16-9-17(24)23(18(16)25)13-5-3-2-4-12(13)20/h2-8,16H,9-10H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate?
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate has a molecular weight of 401.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 6343158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).