2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol

C15H19NOS2 — CID 163239844

IUPAC2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol
SMILESCOCCCNC(c1cccs1)c1ccccc1S
InChIInChI=1S/C15H19NOS2/c1-17-10-5-9-16-15(14-8-4-11-19-14)12-6-2-3-7-13(12)18/h2-4,6-8,11,15-16,18H,5,9-10H2,1H3
InChIKeyGKVDSEGLEJOTMQ-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.75
Rot. Bonds7

About 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol

2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol (PubChem CID 163239844) has the molecular formula C15H19NOS2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol.

Molecular Properties

Compound Name2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol
PubChem CID163239844
Molecular FormulaC15H19NOS2
Molecular Weight293.46 g/mol
Exact Mass293.09
IUPAC Name2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol
SMILESCOCCCNC(c1cccs1)c1ccccc1S
InChIInChI=1S/C15H19NOS2/c1-17-10-5-9-16-15(14-8-4-11-19-14)12-6-2-3-7-13(12)18/h2-4,6-8,11,15-16,18H,5,9-10H2,1H3
InChIKeyGKVDSEGLEJOTMQ-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(dithiophen-2-ylmethyl)-2-methoxyethanamine
CID 43756292
2-methoxy-N-[phenyl(thiophen-2-yl)methyl]ethanamine
CID 113220352
N-(dithiophen-2-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843433
5-chloro-2-[(3-methoxypropylamino)-[2-(methylamino)phenyl]methyl]benzenethiol
CID 118374502
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine
CID 43756293
N-(dithiophen-2-ylmethyl)octan-1-amine
CID 115567135
3-methoxy-N-[(R)-phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 7097979
3-ethenoxy-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43771214
N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 54905323
N-[2-(3-methoxypropylsulfanyl)ethyl]-1-thiophen-2-ylethanamine
CID 63856707
2-amino-N-(4-methoxybutyl)-2-thiophen-2-ylacetamide
CID 115287104
3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;dihydrochloride
CID 45074849

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol?
The IUPAC name of 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol (CID 163239844) is 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol.
What is the SMILES notation for 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol?
The canonical SMILES for 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol is COCCCNC(c1cccs1)c1ccccc1S.
What is the InChIKey of 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol?
The InChIKey is GKVDSEGLEJOTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS2/c1-17-10-5-9-16-15(14-8-4-11-19-14)12-6-2-3-7-13(12)18/h2-4,6-8,11,15-16,18H,5,9-10H2,1H3.
What are the key properties of 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol?
2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol has a molecular weight of 293.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypropylamino)-thiophen-2-ylmethyl]benzenethiol is sourced from PubChem (CID 163239844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).