4-methyl-N-pent-1-yn-3-ylthiophen-3-amine

C10H13NS — CID 131165602

IUPAC4-methyl-N-pent-1-yn-3-ylthiophen-3-amine
SMILESC#CC(CC)Nc1cscc1C
InChIInChI=1S/C10H13NS/c1-4-9(5-2)11-10-7-12-6-8(10)3/h1,6-7,9,11H,5H2,2-3H3
InChIKeyMGGZKOKAJFVCMH-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.88
Rot. Bonds3

About 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine

4-methyl-N-pent-1-yn-3-ylthiophen-3-amine (PubChem CID 131165602) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine.

Molecular Properties

Compound Name4-methyl-N-pent-1-yn-3-ylthiophen-3-amine
PubChem CID131165602
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-methyl-N-pent-1-yn-3-ylthiophen-3-amine
SMILESC#CC(CC)Nc1cscc1C
InChIInChI=1S/C10H13NS/c1-4-9(5-2)11-10-7-12-6-8(10)3/h1,6-7,9,11H,5H2,2-3H3
InChIKeyMGGZKOKAJFVCMH-UHFFFAOYSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine?
The IUPAC name of 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine (CID 131165602) is 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine.
What is the SMILES notation for 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine?
The canonical SMILES for 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine is C#CC(CC)Nc1cscc1C.
What is the InChIKey of 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine?
The InChIKey is MGGZKOKAJFVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-4-9(5-2)11-10-7-12-6-8(10)3/h1,6-7,9,11H,5H2,2-3H3.
What are the key properties of 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine?
4-methyl-N-pent-1-yn-3-ylthiophen-3-amine has a molecular weight of 179.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-pent-1-yn-3-ylthiophen-3-amine is sourced from PubChem (CID 131165602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).