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

C18H16N2O3S — CID 155280964

IUPACS-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
SMILESCCSC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O3S/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)20-16(21)14-10-6-7-11-15(14)17(20)22/h3-11H,2,12H2,1H3
InChIKeyJDTZIWGCDRUABH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.57
Rot. Bonds4

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

S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate (PubChem CID 155280964) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate.

Molecular Properties

Compound NameS-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
PubChem CID155280964
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameS-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate
SMILESCCSC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O3S/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)20-16(21)14-10-6-7-11-15(14)17(20)22/h3-11H,2,12H2,1H3
InChIKeyJDTZIWGCDRUABH-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-amino-2-oxoethyl)-N-(1,3-dioxoisoindol-2-yl)carbamothioate
CID 155637516
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
CID 155280782
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
N-(1,3-dioxoisoindol-2-yl)-N-(2-methylsulfanylethyl)propanamide
CID 155720606
methyl (2S)-1-[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 155279562
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
CID 155279533
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

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The IUPAC name of S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate (CID 155280964) is S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate.
What is the SMILES notation for S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The canonical SMILES for S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate is CCSC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
The InChIKey is JDTZIWGCDRUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)20-16(21)14-10-6-7-11-15(14)17(20)22/h3-11H,2,12H2,1H3.
What are the key properties of S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate?
S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate has a molecular weight of 340.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamothioate is sourced from PubChem (CID 155280964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).