N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine

C12H28N2S — CID 170601600

IUPACN-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine
SMILESC/C=C\CNC.CCN(C)CCCSC
InChIInChI=1S/C7H17NS.C5H11N/c1-4-8(2)6-5-7-9-3;1-3-4-5-6-2/h4-7H2,1-3H3;3-4,6H,5H2,1-2H3/b;4-3-
InChIKeyLVDPBTQPBZFWOR-QGAMPUOQSA-N
MW232.44 g/mol
LogP2.47
Rot. Bonds7

About N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine

N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine (PubChem CID 170601600) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine
PubChem CID170601600
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC NameN-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine
SMILESC/C=C\CNC.CCN(C)CCCSC
InChIInChI=1S/C7H17NS.C5H11N/c1-4-8(2)6-5-7-9-3;1-3-4-5-6-2/h4-7H2,1-3H3;3-4,6H,5H2,1-2H3/b;4-3-
InChIKeyLVDPBTQPBZFWOR-QGAMPUOQSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine?
The IUPAC name of N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine (CID 170601600) is N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine.
What is the SMILES notation for N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine?
The canonical SMILES for N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine is C/C=C\CNC.CCN(C)CCCSC.
What is the InChIKey of N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine?
The InChIKey is LVDPBTQPBZFWOR-QGAMPUOQSA-N. The full InChI is InChI=1S/C7H17NS.C5H11N/c1-4-8(2)6-5-7-9-3;1-3-4-5-6-2/h4-7H2,1-3H3;3-4,6H,5H2,1-2H3/b;4-3-.
What are the key properties of N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine?
N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine has a molecular weight of 232.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-3-methylsulfanylpropan-1-amine;(Z)-N-methylbut-2-en-1-amine is sourced from PubChem (CID 170601600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).