[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate

C19H17ClN4O2S — CID 7345890

IUPAC[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCc1ccccc1N1C(=O)C[C@H](SC(N)=N/N=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C19H17ClN4O2S/c1-12-6-2-5-9-15(12)24-17(25)10-16(18(24)26)27-19(21)23-22-11-13-7-3-4-8-14(13)20/h2-9,11,16H,10H2,1H3,(H2,21,23)/b22-11-/t16-/m0/s1
InChIKeyUIFGBWGWFZZABP-VBHHZLGVSA-N
MW400.89 g/mol
LogP3.36
Rot. Bonds4

About [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate

[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate (PubChem CID 7345890) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate
PubChem CID7345890
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate
SMILESCc1ccccc1N1C(=O)C[C@H](SC(N)=N/N=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C19H17ClN4O2S/c1-12-6-2-5-9-15(12)24-17(25)10-16(18(24)26)27-19(21)23-22-11-13-7-3-4-8-14(13)20/h2-9,11,16H,10H2,1H3,(H2,21,23)/b22-11-/t16-/m0/s1
InChIKeyUIFGBWGWFZZABP-VBHHZLGVSA-N
XLogP3.36
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-quinolin-4-ylmethylideneamino]carbamimidothioate
CID 172980681
4-[(3S)-3-[N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7429482
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
[1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135478286
[(3S)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135926246
[1-(2-methoxy-5-phenylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(4-chlorophenyl)methylideneamino]carbamimidothioate
CID 172931404
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-furan-2-ylmethylideneamino]carbamimidothioate
CID 6753744
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 12004571

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate (CID 7345890) is [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate is Cc1ccccc1N1C(=O)C[C@H](SC(N)=N/N=C\c2ccccc2Cl)C1=O.
What is the InChIKey of [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is UIFGBWGWFZZABP-VBHHZLGVSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12-6-2-5-9-15(12)24-17(25)10-16(18(24)26)27-19(21)23-22-11-13-7-3-4-8-14(13)20/h2-9,11,16H,10H2,1H3,(H2,21,23)/b22-11-/t16-/m0/s1.
What are the key properties of [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate?
[(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 400.89 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 7345890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).