N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine

C11H16N2S — CID 115614174

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C11H16N2S/c1-5-6-12-7-9-8-14-10(13-9)11(2,3)4/h1,8,12H,6-7H2,2-4H3
InChIKeyYGBQQIUCJPOHBE-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.16
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 115614174) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID115614174
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C11H16N2S/c1-5-6-12-7-9-8-14-10(13-9)11(2,3)4/h1,8,12H,6-7H2,2-4H3
InChIKeyYGBQQIUCJPOHBE-UHFFFAOYSA-N
XLogP2.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664412
N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 28780721
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
CID 115614724
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857684
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 115591920
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-methylacetamide
CID 47285247
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethylpentan-3-amine
CID 113243337
N-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]methanesulfonamide
CID 49463526
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 115603242

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine (CID 115614174) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine is C#CCNCc1csc(C(C)(C)C)n1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is YGBQQIUCJPOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-5-6-12-7-9-8-14-10(13-9)11(2,3)4/h1,8,12H,6-7H2,2-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 208.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 115614174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).