4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine

C12H21NS2 — CID 115660494

IUPAC4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1sccc1C
InChIInChI=1S/C12H21NS2/c1-4-14-7-6-11(3)13-9-12-10(2)5-8-15-12/h5,8,11,13H,4,6-7,9H2,1-3H3
InChIKeyQXQIQYSANMZDPQ-UHFFFAOYSA-N
MW243.44 g/mol
LogP3.68
Rot. Bonds7

About 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine

4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine (PubChem CID 115660494) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
PubChem CID115660494
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Name4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine
SMILESCCSCCC(C)NCc1sccc1C
InChIInChI=1S/C12H21NS2/c1-4-14-7-6-11(3)13-9-12-10(2)5-8-15-12/h5,8,11,13H,4,6-7,9H2,1-3H3
InChIKeyQXQIQYSANMZDPQ-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 53.68
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

3-[(3-methylthiophen-2-yl)methylamino]butanenitrile
CID 78953450
4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 115660477
4-ethylsulfanyl-N-[(4-methyl-3-nitrophenyl)methyl]butan-2-amine
CID 115660431
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103268666
3-methyl-2-N-[(3-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 106345068
1-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 43180807
1-cyclopropyl-2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 115712849
(1R)-1-(4-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 81350040
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
CID 115660454
N-ethyl-2-[(3-methylthiophen-2-yl)methylamino]propanamide
CID 43400102
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride
CID 115616073
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine (CID 115660494) is 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine is CCSCCC(C)NCc1sccc1C.
What is the InChIKey of 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine?
The InChIKey is QXQIQYSANMZDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS2/c1-4-14-7-6-11(3)13-9-12-10(2)5-8-15-12/h5,8,11,13H,4,6-7,9H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine?
4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine has a molecular weight of 243.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 115660494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).