N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine

C18H25NS2 — CID 63515463

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
SMILESCC(C)(C)c1ccc(SCCNCCc2ccsc2)cc1
InChIInChI=1S/C18H25NS2/c1-18(2,3)16-4-6-17(7-5-16)21-13-11-19-10-8-15-9-12-20-14-15/h4-7,9,12,14,19H,8,10-11,13H2,1-3H3
InChIKeyOJBPKKNNSCVGJQ-UHFFFAOYSA-N
MW319.54 g/mol
LogP4.97
Rot. Bonds7

About N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine

N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine (PubChem CID 63515463) has the molecular formula C18H25NS2 and a molecular weight of 319.54 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
PubChem CID63515463
Molecular FormulaC18H25NS2
Molecular Weight319.54 g/mol
Exact Mass319.14
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
SMILESCC(C)(C)c1ccc(SCCNCCc2ccsc2)cc1
InChIInChI=1S/C18H25NS2/c1-18(2,3)16-4-6-17(7-5-16)21-13-11-19-10-8-15-9-12-20-14-15/h4-7,9,12,14,19H,8,10-11,13H2,1-3H3
InChIKeyOJBPKKNNSCVGJQ-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
CID 62582791
2-thiophen-3-yl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 65041526
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
N-[2-(3-methylbutan-2-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine
CID 107757303
N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 63515460
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
2,2-dimethyl-3-(2-thiophen-3-ylethylamino)propan-1-ol
CID 81410840
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660
3,3-dimethyl-N-propyl-5-thiophen-3-ylpentan-1-amine
CID 81022227
N-[2-(4-methylpentoxy)ethyl]-2-thiophen-3-ylethanamine
CID 62598298

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine (CID 63515463) is N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine is CC(C)(C)c1ccc(SCCNCCc2ccsc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine?
The InChIKey is OJBPKKNNSCVGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS2/c1-18(2,3)16-4-6-17(7-5-16)21-13-11-19-10-8-15-9-12-20-14-15/h4-7,9,12,14,19H,8,10-11,13H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine?
N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine has a molecular weight of 319.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 63515463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).