[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate

C20H18N4O2S — CID 99129024

IUPAC[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
SMILESCc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NC#N)C2=O)c(C)c1
InChIInChI=1S/C20H18N4O2S/c1-13-8-9-16(14(2)10-13)24-18(25)11-17(19(24)26)27-20(22-12-21)23-15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyYIASWORGHZNMSU-KRWDZBQOSA-N
MW378.46 g/mol
LogP3.43
Rot. Bonds3

About [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate

[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate (PubChem CID 99129024) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
PubChem CID99129024
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
SMILESCc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NC#N)C2=O)c(C)c1
InChIInChI=1S/C20H18N4O2S/c1-13-8-9-16(14(2)10-13)24-18(25)11-17(19(24)26)27-20(22-12-21)23-15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyYIASWORGHZNMSU-KRWDZBQOSA-N
XLogP3.43
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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

[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 23102127
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102183
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 19057012
[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(2-chlorophenyl)-N-cyanocarbamimidothioate
CID 23102343
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404774
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 3869897
ethyl 4-[(3R)-3-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129808

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The IUPAC name of [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate (CID 99129024) is [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate.
What is the SMILES notation for [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The canonical SMILES for [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate is Cc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NC#N)C2=O)c(C)c1.
What is the InChIKey of [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
The InChIKey is YIASWORGHZNMSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-8-9-16(14(2)10-13)24-18(25)11-17(19(24)26)27-20(22-12-21)23-15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate?
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate has a molecular weight of 378.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate is sourced from PubChem (CID 99129024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).