3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine

C13H25NS — CID 80626712

IUPAC3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCCS1
InChIInChI=1S/C13H25NS/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-15-13/h10,12-14H,4-9H2,1-3H3
InChIKeyCPQOHCAXGSOINU-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds5

About 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine

3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine (PubChem CID 80626712) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine
PubChem CID80626712
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1CCCCS1
InChIInChI=1S/C13H25NS/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-15-13/h10,12-14H,4-9H2,1-3H3
InChIKeyCPQOHCAXGSOINU-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine (CID 80626712) is 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine is CCCNC(C=C(C)C)C1CCCCS1.
What is the InChIKey of 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine?
The InChIKey is CPQOHCAXGSOINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-4-8-14-12(10-11(2)3)13-7-5-6-9-15-13/h10,12-14H,4-9H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine?
3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine is sourced from PubChem (CID 80626712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).