2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine

C13H21NS — CID 79329770

IUPAC2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(C)s1)CC
InChIInChI=1S/C13H21NS/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyYICRIUAWGMMXJE-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.85
Rot. Bonds6

About 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine

2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 79329770) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine
PubChem CID79329770
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(C)s1)CC
InChIInChI=1S/C13H21NS/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h6-7,9,14H,4-5,8,10H2,1-3H3
InChIKeyYICRIUAWGMMXJE-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine (CID 79329770) is 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1ccc(C)s1)CC.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is YICRIUAWGMMXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-8-14-10-12(5-2)9-13-7-6-11(3)15-13/h6-7,9,14H,4-5,8,10H2,1-3H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine?
2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 223.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79329770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).