1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine

C12H21NOS2 — CID 115712680

IUPAC1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine
SMILESCCC(COC)NCCSCc1ccsc1
InChIInChI=1S/C12H21NOS2/c1-3-12(8-14-2)13-5-7-16-10-11-4-6-15-9-11/h4,6,9,12-13H,3,5,7-8,10H2,1-2H3
InChIKeyNZXDIFVRUGSKRJ-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.00
Rot. Bonds9

About 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine

1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine (PubChem CID 115712680) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine
PubChem CID115712680
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine
SMILESCCC(COC)NCCSCc1ccsc1
InChIInChI=1S/C12H21NOS2/c1-3-12(8-14-2)13-5-7-16-10-11-4-6-15-9-11/h4,6,9,12-13H,3,5,7-8,10H2,1-2H3
InChIKeyNZXDIFVRUGSKRJ-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]ethanamine
CID 115676262
N-ethyl-1-methoxy-3-thiophen-3-ylpropan-2-amine
CID 62604477
4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 106152449
1-methoxy-N-methyl-4-thiophen-3-ylbutan-2-amine
CID 62319829
1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563087
3-methoxy-2-N-methyl-1-N-propyl-2-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 103225664
5-methyl-N-(thiophen-3-ylmethyl)heptan-3-amine
CID 63247789
1-phenyl-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 79007875
N-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
CID 115574180
2-(5-acetyl-2-methoxyphenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
CID 18119889
(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
1-thiophen-3-ylbutan-2-ylhydrazine
CID 105201099

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine?
The IUPAC name of 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine (CID 115712680) is 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine.
What is the SMILES notation for 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine?
The canonical SMILES for 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine is CCC(COC)NCCSCc1ccsc1.
What is the InChIKey of 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine?
The InChIKey is NZXDIFVRUGSKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-3-12(8-14-2)13-5-7-16-10-11-4-6-15-9-11/h4,6,9,12-13H,3,5,7-8,10H2,1-2H3.
What are the key properties of 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine?
1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine has a molecular weight of 259.44 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine is sourced from PubChem (CID 115712680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).