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

C13H14IN3O2S — CID 6343143

IUPAC[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C13H14IN3O2S/c1-15-13(16-2)20-10-7-11(18)17(12(10)19)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyFOFJNAKKMSFVBN-JTQLQIEISA-N
MW403.25 g/mol
LogP1.86
Rot. Bonds2

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

[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate (PubChem CID 6343143) has the molecular formula C13H14IN3O2S and a molecular weight of 403.25 g/mol. Its IUPAC name is [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
PubChem CID6343143
Molecular FormulaC13H14IN3O2S
Molecular Weight403.25 g/mol
Exact Mass402.99
IUPAC Name[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C13H14IN3O2S/c1-15-13(16-2)20-10-7-11(18)17(12(10)19)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyFOFJNAKKMSFVBN-JTQLQIEISA-N
XLogP1.86
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 51.86
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-iodophenyl)-N'-methylcarbamimidothioate
CID 6342766
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-fluorophenyl)-N'-methylcarbamimidothioate
CID 6342195
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102343
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
CID 6991828
2-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 7377865
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N-(4-fluorophenyl)-N'-methylcarbamimidothioate
CID 7346028
4-[(3S)-3-[N-(3-methoxyphenyl)-N'-methylcarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6342181

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate?
The IUPAC name of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate (CID 6343143) is [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate is C/N=C(\NC)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate?
The InChIKey is FOFJNAKKMSFVBN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14IN3O2S/c1-15-13(16-2)20-10-7-11(18)17(12(10)19)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate?
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate has a molecular weight of 403.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 6343143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).