3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine

C11H19NS2 — CID 115604366

IUPAC3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1sccc1C
InChIInChI=1S/C11H19NS2/c1-9-5-7-14-11(9)8-12-6-4-10(2)13-3/h5,7,10,12H,4,6,8H2,1-3H3
InChIKeyZZHADWCYQBYZBV-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.29
Rot. Bonds6

About 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine

3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine (PubChem CID 115604366) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine
PubChem CID115604366
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1sccc1C
InChIInChI=1S/C11H19NS2/c1-9-5-7-14-11(9)8-12-6-4-10(2)13-3/h5,7,10,12H,4,6,8H2,1-3H3
InChIKeyZZHADWCYQBYZBV-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.29
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'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62556353
2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60957602
3-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904562
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
N'-methyl-N'-(3-methylbutan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62561387
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
N-[(3-methylthiophen-2-yl)methyl]-N'-propan-2-yl-N'-propylethane-1,2-diamine
CID 55089742
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 62561180
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
3-methylsulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 115608434
N'-(1-methoxypropan-2-yl)-N'-methyl-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62553697

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine (CID 115604366) is 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine is CSC(C)CCNCc1sccc1C.
What is the InChIKey of 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine?
The InChIKey is ZZHADWCYQBYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-9-5-7-14-11(9)8-12-6-4-10(2)13-3/h5,7,10,12H,4,6,8H2,1-3H3.
What are the key properties of 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine?
3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine has a molecular weight of 229.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 115604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).