2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide

C7H13BrN2S2 — CID 20550132

IUPAC2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide
SMILESBr.Cc1nscc1CSCCN
InChIInChI=1S/C7H12N2S2.BrH/c1-6-7(5-11-9-6)4-10-3-2-8;/h5H,2-4,8H2,1H3;1H
InChIKeyOKKBPEFJWYRXKX-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.22
Rot. Bonds4

About 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide

2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide (PubChem CID 20550132) has the molecular formula C7H13BrN2S2 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide.

Molecular Properties

Compound Name2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide
PubChem CID20550132
Molecular FormulaC7H13BrN2S2
Molecular Weight269.23 g/mol
Exact Mass267.97
IUPAC Name2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide
SMILESBr.Cc1nscc1CSCCN
InChIInChI=1S/C7H12N2S2.BrH/c1-6-7(5-11-9-6)4-10-3-2-8;/h5H,2-4,8H2,1H3;1H
InChIKeyOKKBPEFJWYRXKX-UHFFFAOYSA-N
XLogP2.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide?
The IUPAC name of 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide (CID 20550132) is 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide.
What is the SMILES notation for 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide?
The canonical SMILES for 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide is Br.Cc1nscc1CSCCN.
What is the InChIKey of 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide?
The InChIKey is OKKBPEFJWYRXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2.BrH/c1-6-7(5-11-9-6)4-10-3-2-8;/h5H,2-4,8H2,1H3;1H.
What are the key properties of 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide?
2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide has a molecular weight of 269.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethanamine;hydrobromide is sourced from PubChem (CID 20550132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).