tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate

C15H21N3O3S — CID 142313913

IUPACtert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate
SMILESCn1c(CCS)nc2cc(O)c(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)17-10-7-11-9(8-12(10)19)16-13(5-6-22)18(11)4/h7-8,19,22H,5-6H2,1-4H3,(H,17,20)
InChIKeyGQZSNUIZMLOQPR-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate

tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate (PubChem CID 142313913) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate
PubChem CID142313913
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nametert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate
SMILESCn1c(CCS)nc2cc(O)c(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)17-10-7-11-9(8-12(10)19)16-13(5-6-22)18(11)4/h7-8,19,22H,5-6H2,1-4H3,(H,17,20)
InChIKeyGQZSNUIZMLOQPR-UHFFFAOYSA-N
XLogP3.10
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate (CID 142313913) is tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate is Cn1c(CCS)nc2cc(O)c(NC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate?
The InChIKey is GQZSNUIZMLOQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)17-10-7-11-9(8-12(10)19)16-13(5-6-22)18(11)4/h7-8,19,22H,5-6H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate?
tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate has a molecular weight of 323.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-hydroxy-3-methyl-2-(2-sulfanylethyl)benzimidazol-5-yl]carbamate is sourced from PubChem (CID 142313913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).