tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate

C13H25N3O2S — CID 89267094

IUPACtert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate
SMILESCN(C)C/C=N/C(=S)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-12(2,3)18-11(17)15-13(4,5)10(19)14-8-9-16(6)7/h8H,9H2,1-7H3,(H,15,17)/b14-8+
InChIKeyVFUFDOGMXYSQOD-RIYZIHGNSA-N
MW287.43 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 89267094) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID89267094
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Nametert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate
SMILESCN(C)C/C=N/C(=S)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-12(2,3)18-11(17)15-13(4,5)10(19)14-8-9-16(6)7/h8H,9H2,1-7H3,(H,15,17)/b14-8+
InChIKeyVFUFDOGMXYSQOD-RIYZIHGNSA-N
XLogP2.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate (CID 89267094) is tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate is CN(C)C/C=N/C(=S)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is VFUFDOGMXYSQOD-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-12(2,3)18-11(17)15-13(4,5)10(19)14-8-9-16(6)7/h8H,9H2,1-7H3,(H,15,17)/b14-8+.
What are the key properties of tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 287.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(dimethylamino)ethylideneamino]-2-methyl-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 89267094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).