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

C13H20N2S2 — CID 106428545

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H20N2S2/c1-5-7-16-8-6-14-9-12-15-11(10-17-12)13(2,3)4/h1,10,14H,6-9H2,2-4H3
InChIKeyYHZRTODRYNYXJI-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.90
Rot. Bonds6

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

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 106428545) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID106428545
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H20N2S2/c1-5-7-16-8-6-14-9-12-15-11(10-17-12)13(2,3)4/h1,10,14H,6-9H2,2-4H3
InChIKeyYHZRTODRYNYXJI-UHFFFAOYSA-N
XLogP2.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 106428545) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is YHZRTODRYNYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-5-7-16-8-6-14-9-12-15-11(10-17-12)13(2,3)4/h1,10,14H,6-9H2,2-4H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 268.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 106428545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).