O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate

C13H14N2O3S — CID 110495110

IUPACO-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
SMILESCNC(=S)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3S/c1-14-13(19)18-8-4-7-15-11(16)9-5-2-3-6-10(9)12(15)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,19)
InChIKeyDBAYGNYQXXZVTB-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.19
Rot. Bonds4

About O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate

O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate (PubChem CID 110495110) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate.

Molecular Properties

Compound NameO-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
PubChem CID110495110
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameO-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
SMILESCNC(=S)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3S/c1-14-13(19)18-8-4-7-15-11(16)9-5-2-3-6-10(9)12(15)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,19)
InChIKeyDBAYGNYQXXZVTB-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
CID 5278662
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
CID 70417660

Frequently Asked Questions

What is the IUPAC name of O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate?
The IUPAC name of O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate (CID 110495110) is O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate.
What is the SMILES notation for O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate?
The canonical SMILES for O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate is CNC(=S)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate?
The InChIKey is DBAYGNYQXXZVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-13(19)18-8-4-7-15-11(16)9-5-2-3-6-10(9)12(15)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,19).
What are the key properties of O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate?
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate has a molecular weight of 278.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate is sourced from PubChem (CID 110495110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).