tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate

C16H21N3O4S — CID 47062144

IUPACtert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate
SMILESCOc1cc(N2C(=O)C(C)NC2=S)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4S/c1-9-13(20)19(14(24)17-9)10-6-7-11(12(8-10)22-5)18-15(21)23-16(2,3)4/h6-9H,1-5H3,(H,17,24)(H,18,21)
InChIKeyUQTIRNVEHVDXOR-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate

tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate (PubChem CID 47062144) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate
PubChem CID47062144
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nametert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate
SMILESCOc1cc(N2C(=O)C(C)NC2=S)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O4S/c1-9-13(20)19(14(24)17-9)10-6-7-11(12(8-10)22-5)18-15(21)23-16(2,3)4/h6-9H,1-5H3,(H,17,24)(H,18,21)
InChIKeyUQTIRNVEHVDXOR-UHFFFAOYSA-N
XLogP2.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate (CID 47062144) is tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate is COc1cc(N2C(=O)C(C)NC2=S)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate?
The InChIKey is UQTIRNVEHVDXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-9-13(20)19(14(24)17-9)10-6-7-11(12(8-10)22-5)18-15(21)23-16(2,3)4/h6-9H,1-5H3,(H,17,24)(H,18,21).
What are the key properties of tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate?
tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate has a molecular weight of 351.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-4-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)phenyl]carbamate is sourced from PubChem (CID 47062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).