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

C13H23N3O3S — CID 114707568

IUPACtert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(Cn1cncc1CNC(=O)OC(C)(C)C)S(C)=O
InChIInChI=1S/C13H23N3O3S/c1-10(20(5)18)8-16-9-14-6-11(16)7-15-12(17)19-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17)
InChIKeyZKLUCNKPSKGNKT-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.67
Rot. Bonds5

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

tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114707568) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
PubChem CID114707568
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nametert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
SMILESCC(Cn1cncc1CNC(=O)OC(C)(C)C)S(C)=O
InChIInChI=1S/C13H23N3O3S/c1-10(20(5)18)8-16-9-14-6-11(16)7-15-12(17)19-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17)
InChIKeyZKLUCNKPSKGNKT-UHFFFAOYSA-N
XLogP1.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114707567
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
tert-butyl N-[(3-butan-2-ylimidazol-4-yl)methyl]carbamate
CID 114703505
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399
tert-butyl N-[[3-(1-methylsulfanylpropan-2-yl)imidazol-4-yl]methyl]carbamate
CID 114707619
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[[3-(1-cyclopropylethyl)imidazol-4-yl]methyl]carbamate
CID 114704068
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
CID 114707406
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
tert-butyl N-[[3-(3-methylsulfonylpropyl)imidazol-4-yl]methyl]carbamate
CID 114704630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate (CID 114707568) is tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate is CC(Cn1cncc1CNC(=O)OC(C)(C)C)S(C)=O.
What is the InChIKey of tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is ZKLUCNKPSKGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10(20(5)18)8-16-9-14-6-11(16)7-15-12(17)19-13(2,3)4/h6,9-10H,7-8H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 301.41 g/mol, XLogP of 1.67, 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-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114707568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).