tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate

C15H25N3O2S — CID 114707406

IUPACtert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC1CCSCC1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17-9-13-8-16-11-18(13)10-12-4-6-21-7-5-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,19)
InChIKeyALDGLNGDONJIBT-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate

tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate (PubChem CID 114707406) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
PubChem CID114707406
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cncn1CC1CCSCC1
InChIInChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17-9-13-8-16-11-18(13)10-12-4-6-21-7-5-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,19)
InChIKeyALDGLNGDONJIBT-UHFFFAOYSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate (CID 114707406) is tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cncn1CC1CCSCC1.
What is the InChIKey of tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate?
The InChIKey is ALDGLNGDONJIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(2,3)20-14(19)17-9-13-8-16-11-18(13)10-12-4-6-21-7-5-12/h8,11-12H,4-7,9-10H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate?
tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate has a molecular weight of 311.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(thian-4-ylmethyl)imidazol-4-yl]methyl]carbamate is sourced from PubChem (CID 114707406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).