[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate

C18H15F2N3O2S — CID 6342195

IUPAC[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H15F2N3O2S/c1-21-18(22-13-4-2-3-12(20)9-13)26-15-10-16(24)23(17(15)25)14-7-5-11(19)6-8-14/h2-9,15H,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyIATKCDMBPOUTNC-HNNXBMFYSA-N
MW375.40 g/mol
LogP3.43
Rot. Bonds3

About [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate (PubChem CID 6342195) has the molecular formula C18H15F2N3O2S and a molecular weight of 375.40 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
PubChem CID6342195
Molecular FormulaC18H15F2N3O2S
Molecular Weight375.40 g/mol
Exact Mass375.09
IUPAC Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H15F2N3O2S/c1-21-18(22-13-4-2-3-12(20)9-13)26-15-10-16(24)23(17(15)25)14-7-5-11(19)6-8-14/h2-9,15H,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyIATKCDMBPOUTNC-HNNXBMFYSA-N
XLogP3.43
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346033
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6344172
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
4-[(3R)-3-[N'-ethyl-N-(3-fluorophenyl)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 34361386
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346028
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
CID 6991828
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate (CID 6342195) is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate is C/N=C(\Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is IATKCDMBPOUTNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S/c1-21-18(22-13-4-2-3-12(20)9-13)26-15-10-16(24)23(17(15)25)14-7-5-11(19)6-8-14/h2-9,15H,10H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate?
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 375.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 6342195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).