[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate

C21H16ClN3O2S — CID 6553341

IUPAC[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
SMILESN/C(=N\c1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H16ClN3O2S/c22-15-6-3-7-17(11-15)25-19(26)12-18(20(25)27)28-21(23)24-16-9-8-13-4-1-2-5-14(13)10-16/h1-11,18H,12H2,(H2,23,24)/t18-/m1/s1
InChIKeyIXBAELKGHIHFIV-GOSISDBHSA-N
MW409.90 g/mol
LogP4.50
Rot. Bonds3

About [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate

[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate (PubChem CID 6553341) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
PubChem CID6553341
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
SMILESN/C(=N\c1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H16ClN3O2S/c22-15-6-3-7-17(11-15)25-19(26)12-18(20(25)27)28-21(23)24-16-9-8-13-4-1-2-5-14(13)10-16/h1-11,18H,12H2,(H2,23,24)/t18-/m1/s1
InChIKeyIXBAELKGHIHFIV-GOSISDBHSA-N
XLogP4.50
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.50
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

[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833591
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3971422
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]amino]carbamimidothioate
CID 26451407
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102145
3-[2,5-dioxo-3-[N'-[(E)-1-phenylethylideneamino]carbamimidoyl]sulfanylpyrrolidin-1-yl]benzoic acid
CID 172981041
3-(2-hydroxyethylsulfanyl)-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 17354862
[(3R)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-acetamidocarbamimidothioate
CID 6558438
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 11836550

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate?
The IUPAC name of [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate (CID 6553341) is [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate.
What is the SMILES notation for [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate?
The canonical SMILES for [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate is N/C(=N\c1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate?
The InChIKey is IXBAELKGHIHFIV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-15-6-3-7-17(11-15)25-19(26)12-18(20(25)27)28-21(23)24-16-9-8-13-4-1-2-5-14(13)10-16/h1-11,18H,12H2,(H2,23,24)/t18-/m1/s1.
What are the key properties of [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate?
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate has a molecular weight of 409.90 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate is sourced from PubChem (CID 6553341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).