benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate

C13H19N3O4S — CID 138607185

IUPACbenzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate
SMILESCN1CCN(CCNC(=O)OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-15-9-10-16(21(15,18)19)8-7-14-13(17)20-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
InChIKeyLWWUSHVMRNEGOJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.41
Rot. Bonds5

About benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate

benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate (PubChem CID 138607185) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate
PubChem CID138607185
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namebenzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate
SMILESCN1CCN(CCNC(=O)OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-15-9-10-16(21(15,18)19)8-7-14-13(17)20-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
InChIKeyLWWUSHVMRNEGOJ-UHFFFAOYSA-N
XLogP0.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate (CID 138607185) is benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate is CN1CCN(CCNC(=O)OCc2ccccc2)S1(=O)=O.
What is the InChIKey of benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate?
The InChIKey is LWWUSHVMRNEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-9-10-16(21(15,18)19)8-7-14-13(17)20-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17).
What are the key properties of benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate?
benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate has a molecular weight of 313.38 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 138607185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).