tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate

C9H15N3O2S — CID 19606182

IUPACtert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(N)Cc1cncs1
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12(10)5-7-4-11-6-15-7/h4,6H,5,10H2,1-3H3
InChIKeyMRELQXCEYJYJJW-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.75
Rot. Bonds2

About tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate

tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate (PubChem CID 19606182) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate
PubChem CID19606182
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Nametert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(N)Cc1cncs1
InChIInChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12(10)5-7-4-11-6-15-7/h4,6H,5,10H2,1-3H3
InChIKeyMRELQXCEYJYJJW-UHFFFAOYSA-N
XLogP1.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 63789054
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CID 67972335
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CID 89833883
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CID 140322695
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CID 156098695
CID 156098695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate (CID 19606182) is tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate is CC(C)(C)OC(=O)N(N)Cc1cncs1.
What is the InChIKey of tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate?
The InChIKey is MRELQXCEYJYJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,3)14-8(13)12(10)5-7-4-11-6-15-7/h4,6H,5,10H2,1-3H3.
What are the key properties of tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate?
tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate has a molecular weight of 229.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-(1,3-thiazol-5-ylmethyl)carbamate is sourced from PubChem (CID 19606182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).