N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide

C11H13N5O2S — CID 156721486

IUPACN'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
SMILESCC(/C(N)=N/NSN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H13N5O2S/c1-6(9(12)14-15-19-13)16-10(17)7-4-2-3-5-8(7)11(16)18/h2-6,15H,13H2,1H3,(H2,12,14)
InChIKeyWCACCOXXRTWEDC-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.05
Rot. Bonds4

About N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide

N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide (PubChem CID 156721486) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide.

Molecular Properties

Compound NameN'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
PubChem CID156721486
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC NameN'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
SMILESCC(/C(N)=N/NSN)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H13N5O2S/c1-6(9(12)14-15-19-13)16-10(17)7-4-2-3-5-8(7)11(16)18/h2-6,15H,13H2,1H3,(H2,12,14)
InChIKeyWCACCOXXRTWEDC-UHFFFAOYSA-N
XLogP0.05
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide
CID 97312193
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
CID 18704328

Frequently Asked Questions

What is the IUPAC name of N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide?
The IUPAC name of N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide (CID 156721486) is N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide.
What is the SMILES notation for N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide?
The canonical SMILES for N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide is CC(/C(N)=N/NSN)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide?
The InChIKey is WCACCOXXRTWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-6(9(12)14-15-19-13)16-10(17)7-4-2-3-5-8(7)11(16)18/h2-6,15H,13H2,1H3,(H2,12,14).
What are the key properties of N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide?
N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide has a molecular weight of 279.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide is sourced from PubChem (CID 156721486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).