[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate

C19H18ClN3O2S — CID 3971422

IUPAC[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-11-6-7-14(8-12(11)2)22-19(21)26-16-10-17(24)23(18(16)25)15-5-3-4-13(20)9-15/h3-9,16H,10H2,1-2H3,(H2,21,22)
InChIKeyMZWJWQZAXGVCMD-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.97
Rot. Bonds3

About [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate

[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate (PubChem CID 3971422) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
PubChem CID3971422
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1C
InChIInChI=1S/C19H18ClN3O2S/c1-11-6-7-14(8-12(11)2)22-19(21)26-16-10-17(24)23(18(16)25)15-5-3-4-13(20)9-15/h3-9,16H,10H2,1-2H3,(H2,21,22)
InChIKeyMZWJWQZAXGVCMD-UHFFFAOYSA-N
XLogP3.97
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.97
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
[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-naphthalen-2-ylcarbamimidothioate
CID 6553341
[(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
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887
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
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
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
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273198
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate?
The IUPAC name of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate (CID 3971422) is [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate?
The canonical SMILES for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate is Cc1ccc(/N=C(\N)SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1C.
What is the InChIKey of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate?
The InChIKey is MZWJWQZAXGVCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11-6-7-14(8-12(11)2)22-19(21)26-16-10-17(24)23(18(16)25)15-5-3-4-13(20)9-15/h3-9,16H,10H2,1-2H3,(H2,21,22).
What are the key properties of [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate?
[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate has a molecular weight of 387.89 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(3,4-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 3971422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).