tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate

C7H14N2O2S — CID 5324304

IUPACtert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(N)=S
InChIInChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)
InChIKeyAGBIUUFZUPNDTM-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.80
Rot. Bonds2

About tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate

tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate (PubChem CID 5324304) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate
PubChem CID5324304
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Nametert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(N)=S
InChIInChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)
InChIKeyAGBIUUFZUPNDTM-UHFFFAOYSA-N
XLogP0.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-2-sulfanylideneethyl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate (CID 5324304) is tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate is CC(C)(C)OC(=O)NCC(N)=S.
What is the InChIKey of tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate?
The InChIKey is AGBIUUFZUPNDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10).
What are the key properties of tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate?
tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate has a molecular weight of 190.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate is sourced from PubChem (CID 5324304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).