tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate

C13H23N3O2S — CID 114707619

IUPACtert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
SMILESCSCC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(8-19-5)16-9-14-6-11(16)7-15-12(17)18-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17)
InChIKeyYSWOKIPICTZMAS-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate (PubChem CID 114707619) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
PubChem CID114707619
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nametert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
SMILESCSCC(C)n1cncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-10(8-19-5)16-9-14-6-11(16)7-15-12(17)18-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17)
InChIKeyYSWOKIPICTZMAS-UHFFFAOYSA-N
XLogP2.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[[3-(4-methylhexan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114706289
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[[3-(1-cyclobutylethyl)imidazol-4-yl]methyl]carbamate
CID 114707891
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114720434
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[[3-(1H-pyrazol-4-yl)imidazol-4-yl]methyl]carbamate
CID 114704125
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate (CID 114707619) is tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate is CSCC(C)n1cncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate?
The InChIKey is YSWOKIPICTZMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(8-19-5)16-9-14-6-11(16)7-15-12(17)18-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate has a molecular weight of 285.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114707619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).