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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Related Compounds

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
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tert-butyl N-[(1E)-1-amino-1-hydroxyimino-2-methylpropan-2-yl]carbamate
CID 56828012
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
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tert-butyl N-ethanethioylcarbamate
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tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
2-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 175265990
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
tert-butyl N-(1-hydroxy-2,4-dimethylpent-3-en-2-yl)carbamate
CID 166473368
tert-butyl N-[2-methyl-3-(methylaminomethyl)but-3-en-2-yl]carbamate
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[1-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]azanium chloride
CID 114996576

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).