[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate

C18H14N6O6S — CID 98116707

IUPAC[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14N6O6S/c19-18(21-20-10-11-3-1-5-13(7-11)23(27)28)31-15-9-16(25)22(17(15)26)12-4-2-6-14(8-12)24(29)30/h1-8,10,15H,9H2,(H2,19,21)/b20-10-/t15-/m1/s1
InChIKeySZKUSDNLAVRFBT-RKQRPNFGSA-N
MW442.41 g/mol
LogP2.22
Rot. Bonds6

About [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate

[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 98116707) has the molecular formula C18H14N6O6S and a molecular weight of 442.41 g/mol. Its IUPAC name is [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID98116707
Molecular FormulaC18H14N6O6S
Molecular Weight442.41 g/mol
Exact Mass442.07
IUPAC Name[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate
SMILESNC(=N/N=C\c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14N6O6S/c19-18(21-20-10-11-3-1-5-13(7-11)23(27)28)31-15-9-16(25)22(17(15)26)12-4-2-6-14(8-12)24(29)30/h1-8,10,15H,9H2,(H2,19,21)/b20-10-/t15-/m1/s1
InChIKeySZKUSDNLAVRFBT-RKQRPNFGSA-N
XLogP2.22
TPSA174.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidothioate
CID 126468766
4-[3-[N'-[(E)-(3-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172915262
[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 27862900
3-[(3S)-3-[N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7098928
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(4-bromophenyl)methylideneamino]carbamimidothioate
CID 3089468
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
3-[(3S)-3-[N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7083995
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-nitrophenyl)methylideneamino]carbamimidothioate
CID 22304561
3-[3-[(E)-N'-[(E)-furan-2-ylmethylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 25250905
[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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate (CID 98116707) is [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate is NC(=N/N=C\c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is SZKUSDNLAVRFBT-RKQRPNFGSA-N. The full InChI is InChI=1S/C18H14N6O6S/c19-18(21-20-10-11-3-1-5-13(7-11)23(27)28)31-15-9-16(25)22(17(15)26)12-4-2-6-14(8-12)24(29)30/h1-8,10,15H,9H2,(H2,19,21)/b20-10-/t15-/m1/s1.
What are the key properties of [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate?
[(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 442.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(3-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 98116707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).