S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate

C13H13N3O4S — CID 155637516

IUPACS-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
SMILESCCSC(=O)N(CC(N)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O4S/c1-2-21-13(20)15(7-10(14)17)16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H2,14,17)
InChIKeyGLGMBVFQNWSHFP-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.86
Rot. Bonds4

About S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate

S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate (PubChem CID 155637516) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
PubChem CID155637516
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameS-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
SMILESCCSC(=O)N(CC(N)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O4S/c1-2-21-13(20)15(7-10(14)17)16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H2,14,17)
InChIKeyGLGMBVFQNWSHFP-UHFFFAOYSA-N
XLogP0.86
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155280964
N-(1,3-dioxoisoindol-2-yl)-N-(2-methylsulfanylethyl)propanamide
CID 155720606
tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
CID 162052619
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]butylcarbamoyl carbonate
CID 155269264
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
N-(1,3-dioxoisoindol-2-yl)-2-methyl-N-(2-methylprop-2-enoyl)prop-2-enamide
CID 139187245
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
tert-butyl 2-benzyl-5-carbamoyloxy-2-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]pentanoate
CID 155272432
1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid
CID 155269480
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
2-hydroxyisoindole-1,3-dione;propane
CID 143899638

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The IUPAC name of S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate (CID 155637516) is S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate.
What is the SMILES notation for S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The canonical SMILES for S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate is CCSC(=O)N(CC(N)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The InChIKey is GLGMBVFQNWSHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-21-13(20)15(7-10(14)17)16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H2,14,17).
What are the key properties of S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate has a molecular weight of 307.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate is sourced from PubChem (CID 155637516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).