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

C19H16Cl2N4O2S — CID 27273198

IUPAC[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2N4O2S/c1-11(12-2-4-13(20)5-3-12)23-24-19(22)28-16-10-17(26)25(18(16)27)15-8-6-14(21)7-9-15/h2-9,16H,10H2,1H3,(H2,22,24)/b23-11-/t16-/m0/s1
InChIKeyACGYUVHJNLYJQM-FHLSJSRISA-N
MW435.34 g/mol
LogP4.10
Rot. Bonds4

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

[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate (PubChem CID 27273198) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
PubChem CID27273198
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC Name[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
SMILESC/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2N4O2S/c1-11(12-2-4-13(20)5-3-12)23-24-19(22)28-16-10-17(26)25(18(16)27)15-8-6-14(21)7-9-15/h2-9,16H,10H2,1H3,(H2,22,24)/b23-11-/t16-/m0/s1
InChIKeyACGYUVHJNLYJQM-FHLSJSRISA-N
XLogP4.10
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.10
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

4-[(3S)-3-[N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51577726
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 27273154
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate
CID 132771693
4-[3-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 135411640
4-[(3R)-3-[N'-[(Z)-1-(4-methylphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 27819609
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135677781
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135852788
[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 132772870
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 136732715
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidothioate
CID 135613344
4-[(3R)-3-[N'-[1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 129441338
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidothioate
CID 51578176

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate (CID 27273198) is [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate is C/C(=N/N=C(N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
The InChIKey is ACGYUVHJNLYJQM-FHLSJSRISA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-11(12-2-4-13(20)5-3-12)23-24-19(22)28-16-10-17(26)25(18(16)27)15-8-6-14(21)7-9-15/h2-9,16H,10H2,1H3,(H2,22,24)/b23-11-/t16-/m0/s1.
What are the key properties of [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate?
[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate has a molecular weight of 435.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamimidothioate is sourced from PubChem (CID 27273198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).