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

C18H13N3O3S — CID 5278686

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
SMILESN#Cc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13N3O3S/c19-11-12-5-7-13(8-6-12)20-18(25)24-10-9-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8H,9-10H2,(H,20,25)
InChIKeySEDZSYLRNAEFOX-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.57
Rot. Bonds4

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate (PubChem CID 5278686) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
PubChem CID5278686
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
SMILESN#Cc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13N3O3S/c19-11-12-5-7-13(8-6-12)20-18(25)24-10-9-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8H,9-10H2,(H,20,25)
InChIKeySEDZSYLRNAEFOX-UHFFFAOYSA-N
XLogP2.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 973423
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
CID 5278662
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
O-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)carbamothioate
CID 5278721
2-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
CID 44560127
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate (CID 5278686) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate is N#Cc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate?
The InChIKey is SEDZSYLRNAEFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c19-11-12-5-7-13(8-6-12)20-18(25)24-10-9-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8H,9-10H2,(H,20,25).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate has a molecular weight of 351.39 g/mol, XLogP of 2.57, 4 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-cyanophenyl)carbamothioate is sourced from PubChem (CID 5278686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).