N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

C13H19N3S2 — CID 55139433

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESCC(C)(C)c1ncc(CNCCc2nccs2)s1
InChIInChI=1S/C13H19N3S2/c1-13(2,3)12-16-9-10(18-12)8-14-5-4-11-15-6-7-17-11/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyIVMGIZHXFOPRIZ-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.23
Rot. Bonds5

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 55139433) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID55139433
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESCC(C)(C)c1ncc(CNCCc2nccs2)s1
InChIInChI=1S/C13H19N3S2/c1-13(2,3)12-16-9-10(18-12)8-14-5-4-11-15-6-7-17-11/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyIVMGIZHXFOPRIZ-UHFFFAOYSA-N
XLogP3.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (CID 55139433) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is CC(C)(C)c1ncc(CNCCc2nccs2)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is IVMGIZHXFOPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-13(2,3)12-16-9-10(18-12)8-14-5-4-11-15-6-7-17-11/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 281.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 55139433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).