4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine

C11H19NS2 — CID 103088166

IUPAC4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
SMILESCSCCCCNCc1cscc1C
InChIInChI=1S/C11H19NS2/c1-10-8-14-9-11(10)7-12-5-3-4-6-13-2/h8-9,12H,3-7H2,1-2H3
InChIKeyCVYPFLZPFUUJSZ-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.29
Rot. Bonds7

About 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine

4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine (PubChem CID 103088166) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
PubChem CID103088166
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
SMILESCSCCCCNCc1cscc1C
InChIInChI=1S/C11H19NS2/c1-10-8-14-9-11(10)7-12-5-3-4-6-13-2/h8-9,12H,3-7H2,1-2H3
InChIKeyCVYPFLZPFUUJSZ-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
CID 114333452
N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615669
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
CID 82682846
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923072
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
CID 106724017

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine (CID 103088166) is 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine is CSCCCCNCc1cscc1C.
What is the InChIKey of 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
The InChIKey is CVYPFLZPFUUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-10-8-14-9-11(10)7-12-5-3-4-6-13-2/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine?
4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine has a molecular weight of 229.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 103088166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).