methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate

C11H22N2O2S — CID 79624202

IUPACmethyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(CC(N)=S)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-8(2)13(6-9(12)16)7-11(3,4)10(14)15-5/h8H,6-7H2,1-5H3,(H2,12,16)
InChIKeyDXHYUKNWWKADKB-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate

methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate (PubChem CID 79624202) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate
PubChem CID79624202
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(CC(N)=S)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-8(2)13(6-9(12)16)7-11(3,4)10(14)15-5/h8H,6-7H2,1-5H3,(H2,12,16)
InChIKeyDXHYUKNWWKADKB-UHFFFAOYSA-N
XLogP1.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-amino-2-oxoethyl)-methylamino]-2,2-dimethylpropanoate
CID 79624848
methyl 2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)amino]propanoate
CID 79621848
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]acetohydrazide
CID 63584107
methyl 3-(diethylamino)-2,2-dimethylpropanoate
CID 79623821
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
methyl N-[(2-amino-2-sulfanylideneethyl)-propan-2-ylsulfamoyl]carbamate
CID 114463668
methyl 2-[(2-hydroxy-2-methylbutyl)-propan-2-ylamino]acetate
CID 114496789
methyl 3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2,2-dimethylpropanoate
CID 79620913
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049
1-methoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-one
CID 107507220

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate (CID 79624202) is methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(CC(N)=S)C(C)C.
What is the InChIKey of methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate?
The InChIKey is DXHYUKNWWKADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-8(2)13(6-9(12)16)7-11(3,4)10(14)15-5/h8H,6-7H2,1-5H3,(H2,12,16).
What are the key properties of methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate?
methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate has a molecular weight of 246.38 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-2-sulfanylideneethyl)-propan-2-ylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).