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

C12H25NS — CID 170317553

IUPACN-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine
SMILESC=CC(CSCCC)CN(C)CCC
InChIInChI=1S/C12H25NS/c1-5-8-13(4)10-12(7-3)11-14-9-6-2/h7,12H,3,5-6,8-11H2,1-2,4H3
InChIKeyCNCQWMCZARTXGY-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.27
Rot. Bonds9

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

N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine (PubChem CID 170317553) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine
PubChem CID170317553
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine
SMILESC=CC(CSCCC)CN(C)CCC
InChIInChI=1S/C12H25NS/c1-5-8-13(4)10-12(7-3)11-14-9-6-2/h7,12H,3,5-6,8-11H2,1-2,4H3
InChIKeyCNCQWMCZARTXGY-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine?
The IUPAC name of N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine (CID 170317553) is N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine.
What is the SMILES notation for N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine?
The canonical SMILES for N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine is C=CC(CSCCC)CN(C)CCC.
What is the InChIKey of N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine?
The InChIKey is CNCQWMCZARTXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-8-13(4)10-12(7-3)11-14-9-6-2/h7,12H,3,5-6,8-11H2,1-2,4H3.
What are the key properties of N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine?
N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propyl-2-(propylsulfanylmethyl)but-3-en-1-amine is sourced from PubChem (CID 170317553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).