tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate

C16H21N3O2S — CID 102970557

IUPACtert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCSc1ccc(-c2cnc(CNC(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-10-14-17-9-13(19-14)11-5-7-12(22-4)8-6-11/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyOVPQHSILXXGZJZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate

tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 102970557) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID102970557
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCSc1ccc(-c2cnc(CNC(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-10-14-17-9-13(19-14)11-5-7-12(22-4)8-6-11/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyOVPQHSILXXGZJZ-UHFFFAOYSA-N
XLogP3.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate (CID 102970557) is tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate is CSc1ccc(-c2cnc(CNC(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is OVPQHSILXXGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)18-10-14-17-9-13(19-14)11-5-7-12(22-4)8-6-11/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 319.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 102970557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).