tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate

C11H22N2O2S — CID 87312675

IUPACtert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
SMILESCC(C)C(C(N)=S)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-7(2)8(9(12)16)13(6)10(14)15-11(3,4)5/h7-8H,1-6H3,(H2,12,16)
InChIKeyGCRIBJWTJYYJAP-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate

tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate (PubChem CID 87312675) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
PubChem CID87312675
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
SMILESCC(C)C(C(N)=S)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2S/c1-7(2)8(9(12)16)13(6)10(14)15-11(3,4)5/h7-8H,1-6H3,(H2,12,16)
InChIKeyGCRIBJWTJYYJAP-UHFFFAOYSA-N
XLogP2.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
methyl (2S,3R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 169042630
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-[(2R)-1-amino-3-cyclopropylpropan-2-yl]-N-methylcarbamate
CID 169096210
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
CID 177044855
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate (CID 87312675) is tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate is CC(C)C(C(N)=S)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate?
The InChIKey is GCRIBJWTJYYJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-7(2)8(9(12)16)13(6)10(14)15-11(3,4)5/h7-8H,1-6H3,(H2,12,16).
What are the key properties of tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate?
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate has a molecular weight of 246.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 87312675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).