tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate

C17H23N3O2S — CID 70214405

IUPACtert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate
SMILESCc1ccc(Sn2cnc(CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C17H23N3O2S/c1-13-5-7-15(8-6-13)23-20-11-14(19-12-20)9-10-18-16(21)22-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)
InChIKeyKRAZLUQRVOEQGL-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate (PubChem CID 70214405) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate
PubChem CID70214405
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate
SMILESCc1ccc(Sn2cnc(CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C17H23N3O2S/c1-13-5-7-15(8-6-13)23-20-11-14(19-12-20)9-10-18-16(21)22-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)
InChIKeyKRAZLUQRVOEQGL-UHFFFAOYSA-N
XLogP3.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate (CID 70214405) is tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate is Cc1ccc(Sn2cnc(CCNC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate?
The InChIKey is KRAZLUQRVOEQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-5-7-15(8-6-13)23-20-11-14(19-12-20)9-10-18-16(21)22-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate has a molecular weight of 333.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-methylphenyl)sulfanylimidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 70214405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).