1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C10H13BrN2S2 — CID 115891542

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ncc(Br)s1
InChIInChI=1S/C10H13BrN2S2/c1-3-5-14-6-4-12-8(2)10-13-7-9(11)15-10/h1,7-8,12H,4-6H2,2H3
InChIKeyKOHMIDKISZRHAN-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.92
Rot. Bonds6

About 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 115891542) has the molecular formula C10H13BrN2S2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID115891542
Molecular FormulaC10H13BrN2S2
Molecular Weight305.27 g/mol
Exact Mass303.97
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ncc(Br)s1
InChIInChI=1S/C10H13BrN2S2/c1-3-5-14-6-4-12-8(2)10-13-7-9(11)15-10/h1,7-8,12H,4-6H2,2H3
InChIKeyKOHMIDKISZRHAN-UHFFFAOYSA-N
XLogP2.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.92
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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Related Compounds

N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 115769867
(E)-N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]pent-3-en-1-amine
CID 115890167
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
CID 115891511
N-[1-(5-bromo-1,3-thiazol-2-yl)ethyl]-4-ethoxybutan-1-amine
CID 115769832
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539
3-[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]-N,N-dimethylpropanamide
CID 115769910
1-[[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 115769999
N-(2-methylsulfanylethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 104579941
1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 107093826
1-[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]-3-(dimethylamino)propan-2-ol
CID 115769968

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 115891542) is 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNC(C)c1ncc(Br)s1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is KOHMIDKISZRHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S2/c1-3-5-14-6-4-12-8(2)10-13-7-9(11)15-10/h1,7-8,12H,4-6H2,2H3.
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 305.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 115891542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).