O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate

C16H14N2O4S — CID 42603608

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)NCc1ccco1
InChIInChI=1S/C16H14N2O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)7-9-22-16(23)17-10-11-4-3-8-21-11/h1-6,8H,7,9-10H2,(H,17,23)
InChIKeyLSMAWTWJSSWDKX-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.97
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate (PubChem CID 42603608) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate
PubChem CID42603608
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)NCc1ccco1
InChIInChI=1S/C16H14N2O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)7-9-22-16(23)17-10-11-4-3-8-21-11/h1-6,8H,7,9-10H2,(H,17,23)
InChIKeyLSMAWTWJSSWDKX-UHFFFAOYSA-N
XLogP1.97
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.97
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

6-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)hexanamide
CID 647827
11-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)undecanamide
CID 8796994
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
CID 42605017
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2363987
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926478
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 110343476
5-[(1,3-dioxoisoindol-2-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 9314148
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
amino N-(furan-2-ylmethyl)carbamodithioate
CID 4258189

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate (CID 42603608) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)NCc1ccco1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate?
The InChIKey is LSMAWTWJSSWDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)7-9-22-16(23)17-10-11-4-3-8-21-11/h1-6,8H,7,9-10H2,(H,17,23).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate has a molecular weight of 330.37 g/mol, XLogP of 1.97, 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-(furan-2-ylmethyl)carbamothioate is sourced from PubChem (CID 42603608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).