N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

C16H16N2S2 — CID 62197933

IUPACN-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1ccc(-c2ccc(CNCCc3nccs3)s2)cc1
InChIInChI=1S/C16H16N2S2/c1-2-4-13(5-3-1)15-7-6-14(20-15)12-17-9-8-16-18-10-11-19-16/h1-7,10-11,17H,8-9,12H2
InChIKeyQOMPUMNAURVJDF-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.20
Rot. Bonds6

About N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 62197933) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID62197933
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC NameN-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1ccc(-c2ccc(CNCCc3nccs3)s2)cc1
InChIInChI=1S/C16H16N2S2/c1-2-4-13(5-3-1)15-7-6-14(20-15)12-17-9-8-16-18-10-11-19-16/h1-7,10-11,17H,8-9,12H2
InChIKeyQOMPUMNAURVJDF-UHFFFAOYSA-N
XLogP4.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.20
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 N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (CID 62197933) is N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is c1ccc(-c2ccc(CNCCc3nccs3)s2)cc1.
What is the InChIKey of N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is QOMPUMNAURVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-2-4-13(5-3-1)15-7-6-14(20-15)12-17-9-8-16-18-10-11-19-16/h1-7,10-11,17H,8-9,12H2.
What are the key properties of N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 300.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 62197933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).