tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate

C15H27N3O2S — CID 114720434

IUPACtert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
SMILESCSCC(C)Cn1cncc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-12(10-21-5)9-18-11-16-8-13(18)6-7-17-14(19)20-15(2,3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,17,19)
InChIKeyODRPOFXTPLKJHH-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.95
Rot. Bonds7

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

tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114720434) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114720434
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Nametert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate
SMILESCSCC(C)Cn1cncc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-12(10-21-5)9-18-11-16-8-13(18)6-7-17-14(19)20-15(2,3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,17,19)
InChIKeyODRPOFXTPLKJHH-UHFFFAOYSA-N
XLogP2.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[2-[3-(2-propan-2-yloxyethyl)imidazol-4-yl]ethyl]carbamate
CID 114722443
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
ethyl 2-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 104952130
2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethanamine
CID 114720425
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
tert-butyl N-[2-[3-(pyridin-3-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952077
tert-butyl N-[2-[3-(1-cyclobutylethyl)imidazol-4-yl]ethyl]carbamate
CID 114722724
tert-butyl N-[2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]imidazol-4-yl]ethyl]carbamate
CID 104952166
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate (CID 114720434) is tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate is CSCC(C)Cn1cncc1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is ODRPOFXTPLKJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-12(10-21-5)9-18-11-16-8-13(18)6-7-17-14(19)20-15(2,3)4/h8,11-12H,6-7,9-10H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 313.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(2-methyl-3-methylsulfanylpropyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114720434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).