2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride

C16H20ClN5OS2 — CID 17331783

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C16H19N5OS2.ClH/c1-21-16(18-19-20-21)24-10-8-17-11-13-4-6-14(7-5-13)22-12-15-3-2-9-23-15;/h2-7,9,17H,8,10-12H2,1H3;1H
InChIKeyAABSEFJNYUBZMW-UHFFFAOYSA-N
MW397.96 g/mol
LogP3.15
Rot. Bonds9

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride

2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride (PubChem CID 17331783) has the molecular formula C16H20ClN5OS2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
PubChem CID17331783
Molecular FormulaC16H20ClN5OS2
Molecular Weight397.96 g/mol
Exact Mass397.08
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccc(OCc2cccs2)cc1
InChIInChI=1S/C16H19N5OS2.ClH/c1-21-16(18-19-20-21)24-10-8-17-11-13-4-6-14(7-5-13)22-12-15-3-2-9-23-15;/h2-7,9,17H,8,10-12H2,1H3;1H
InChIKeyAABSEFJNYUBZMW-UHFFFAOYSA-N
XLogP3.15
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride (CID 17331783) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1ccc(OCc2cccs2)cc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is AABSEFJNYUBZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2.ClH/c1-21-16(18-19-20-21)24-10-8-17-11-13-4-6-14(7-5-13)22-12-15-3-2-9-23-15;/h2-7,9,17H,8,10-12H2,1H3;1H.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 397.96 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17331783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).