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

C19H17ClFN3O2S — CID 7346028

IUPAC[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C19H17ClFN3O2S/c1-11-3-8-14(9-15(11)20)24-17(25)10-16(18(24)26)27-19(22-2)23-13-6-4-12(21)5-7-13/h3-9,16H,10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyVPTUYGWXESQKQX-MRXNPFEDSA-N
MW405.88 g/mol
LogP4.25
Rot. Bonds3

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

[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (PubChem CID 7346028) has the molecular formula C19H17ClFN3O2S and a molecular weight of 405.88 g/mol. Its IUPAC name is [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
PubChem CID7346028
Molecular FormulaC19H17ClFN3O2S
Molecular Weight405.88 g/mol
Exact Mass405.07
IUPAC Name[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(\Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C19H17ClFN3O2S/c1-11-3-8-14(9-15(11)20)24-17(25)10-16(18(24)26)27-19(22-2)23-13-6-4-12(21)5-7-13/h3-9,16H,10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyVPTUYGWXESQKQX-MRXNPFEDSA-N
XLogP4.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.25
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
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-methylcarbamimidothioate
CID 3402748
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
[(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
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 2162245
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181
[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,5-dichlorophenyl)-N'-methylcarbamimidothioate
CID 6342213

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate (CID 7346028) is [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate is C/N=C(\Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O.
What is the InChIKey of [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is VPTUYGWXESQKQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClFN3O2S/c1-11-3-8-14(9-15(11)20)24-17(25)10-16(18(24)26)27-19(22-2)23-13-6-4-12(21)5-7-13/h3-9,16H,10H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate?
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 405.88 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 7346028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).