2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine

C12H14N2S2 — CID 62759077

IUPAC2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESc1ccc(SCCNCc2cncs2)cc1
InChIInChI=1S/C12H14N2S2/c1-2-4-11(5-3-1)15-7-6-13-8-12-9-14-10-16-12/h1-5,9-10,13H,6-8H2
InChIKeyOECDAEWYXHTHPT-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.03
Rot. Bonds6

About 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine

2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 62759077) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID62759077
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESc1ccc(SCCNCc2cncs2)cc1
InChIInChI=1S/C12H14N2S2/c1-2-4-11(5-3-1)15-7-6-13-8-12-9-14-10-16-12/h1-5,9-10,13H,6-8H2
InChIKeyOECDAEWYXHTHPT-UHFFFAOYSA-N
XLogP3.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.03
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-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 62759077) is 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine is c1ccc(SCCNCc2cncs2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is OECDAEWYXHTHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-2-4-11(5-3-1)15-7-6-13-8-12-9-14-10-16-12/h1-5,9-10,13H,6-8H2.
What are the key properties of 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine?
2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 250.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 62759077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).