O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate

C19H19N3O3S — CID 5278691

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate
SMILESCN(C)c1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-21(2)14-9-7-13(8-10-14)20-19(26)25-12-11-22-17(23)15-5-3-4-6-16(15)18(22)24/h3-10H,11-12H2,1-2H3,(H,20,26)
InChIKeyNEVXDIOEAPPRJU-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.76
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate (PubChem CID 5278691) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate
PubChem CID5278691
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate
SMILESCN(C)c1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H19N3O3S/c1-21(2)14-9-7-13(8-10-14)20-19(26)25-12-11-22-17(23)15-5-3-4-6-16(15)18(22)24/h3-10H,11-12H2,1-2H3,(H,20,26)
InChIKeyNEVXDIOEAPPRJU-UHFFFAOYSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate (CID 5278691) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate is CN(C)c1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate?
The InChIKey is NEVXDIOEAPPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-21(2)14-9-7-13(8-10-14)20-19(26)25-12-11-22-17(23)15-5-3-4-6-16(15)18(22)24/h3-10H,11-12H2,1-2H3,(H,20,26).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate has a molecular weight of 369.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-[4-(dimethylamino)phenyl]carbamothioate is sourced from PubChem (CID 5278691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).