tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate

C13H22N2O3S2 — CID 20624394

IUPACtert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(C=O)SCC1(C)C
InChIInChI=1S/C13H22N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h7,10H,6,8H2,1-5H3,(H,14,17)
InChIKeyBPNCAGGMYIBDOE-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate

tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate (PubChem CID 20624394) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
PubChem CID20624394
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Nametert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(C=O)SCC1(C)C
InChIInChI=1S/C13H22N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h7,10H,6,8H2,1-5H3,(H,14,17)
InChIKeyBPNCAGGMYIBDOE-UHFFFAOYSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate (CID 20624394) is tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate is CC(C)(C)OC(=O)NCC(=S)N1C(C=O)SCC1(C)C.
What is the InChIKey of tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
The InChIKey is BPNCAGGMYIBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-12(2,3)18-11(17)14-6-9(19)15-10(7-16)20-8-13(15,4)5/h7,10H,6,8H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate?
tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate has a molecular weight of 318.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-formyl-4,4-dimethyl-1,3-thiazolidin-3-yl)-2-sulfanylideneethyl]carbamate is sourced from PubChem (CID 20624394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).