tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate

C9H15N3O2S — CID 16732763

IUPACtert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCc1nccs1
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12-11-6-7-10-4-5-15-7/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeySFXNYQZSZQDUMW-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate

tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate (PubChem CID 16732763) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate
PubChem CID16732763
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Nametert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate
SMILESCC(C)(C)OC(=O)NNCc1nccs1
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12-11-6-7-10-4-5-15-7/h4-5,11H,6H2,1-3H3,(H,12,13)
InChIKeySFXNYQZSZQDUMW-UHFFFAOYSA-N
XLogP1.67
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate?
The IUPAC name of tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate (CID 16732763) is tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate?
The canonical SMILES for tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate is CC(C)(C)OC(=O)NNCc1nccs1.
What is the InChIKey of tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate?
The InChIKey is SFXNYQZSZQDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12-11-6-7-10-4-5-15-7/h4-5,11H,6H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate?
tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate has a molecular weight of 229.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-thiazol-2-ylmethylamino)carbamate is sourced from PubChem (CID 16732763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).