[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate

C22H24N4O5S — CID 136734113

IUPAC[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C\c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C22H24N4O5S/c1-2-3-10-31-16-7-5-15(6-8-16)26-20(29)12-19(21(26)30)32-22(23)25-24-13-14-4-9-17(27)18(28)11-14/h4-9,11,13,19,27-28H,2-3,10,12H2,1H3,(H2,23,25)/b24-13-/t19-/m0/s1
InChIKeyUFPDTFMODRGZGI-HTAGGTJDSA-N
MW456.52 g/mol
LogP2.99
Rot. Bonds8

About [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate

[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 136734113) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID136734113
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C\c3ccc(O)c(O)c3)C2=O)cc1
InChIInChI=1S/C22H24N4O5S/c1-2-3-10-31-16-7-5-15(6-8-16)26-20(29)12-19(21(26)30)32-22(23)25-24-13-14-4-9-17(27)18(28)11-14/h4-9,11,13,19,27-28H,2-3,10,12H2,1H3,(H2,23,25)/b24-13-/t19-/m0/s1
InChIKeyUFPDTFMODRGZGI-HTAGGTJDSA-N
XLogP2.99
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(4-bromophenyl)methylideneamino]carbamimidothioate
CID 6752297
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135666912
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135954548
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 3089468
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
CID 2836376
[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 27273132
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-(quinolin-4-ylmethylideneamino)carbamimidothioate
CID 3367785
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135646914
4-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 6851143

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate (CID 136734113) is [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate is CCCCOc1ccc(N2C(=O)C[C@H](SC(N)=N/N=C\c3ccc(O)c(O)c3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is UFPDTFMODRGZGI-HTAGGTJDSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-2-3-10-31-16-7-5-15(6-8-16)26-20(29)12-19(21(26)30)32-22(23)25-24-13-14-4-9-17(27)18(28)11-14/h4-9,11,13,19,27-28H,2-3,10,12H2,1H3,(H2,23,25)/b24-13-/t19-/m0/s1.
What are the key properties of [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 456.52 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 136734113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).