2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide

C14H13N3O3S — CID 19188923

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O3S/c1-2-7-15-14(21)16-11(18)8-17-12(19)9-5-3-4-6-10(9)13(17)20/h2-6H,1,7-8H2,(H2,15,16,18,21)
InChIKeyBUDDMODGUZOQAD-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.46
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide (PubChem CID 19188923) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide
PubChem CID19188923
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N3O3S/c1-2-7-15-14(21)16-11(18)8-17-12(19)9-5-3-4-6-10(9)13(17)20/h2-6H,1,7-8H2,(H2,15,16,18,21)
InChIKeyBUDDMODGUZOQAD-UHFFFAOYSA-N
XLogP0.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide (CID 19188923) is 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide is C=CCNC(=S)NC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide?
The InChIKey is BUDDMODGUZOQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-2-7-15-14(21)16-11(18)8-17-12(19)9-5-3-4-6-10(9)13(17)20/h2-6H,1,7-8H2,(H2,15,16,18,21).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide has a molecular weight of 303.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide is sourced from PubChem (CID 19188923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).