1-(4-methylpiperazin-1-yl)but-3-ene-1-thione

C9H16N2S — CID 134588849

IUPAC1-(4-methylpiperazin-1-yl)but-3-ene-1-thione
SMILESC=CCC(=S)N1CCN(C)CC1
InChIInChI=1S/C9H16N2S/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3H,1,4-8H2,2H3
InChIKeyHZFAXRNVDGOVHO-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.14
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione

1-(4-methylpiperazin-1-yl)but-3-ene-1-thione (PubChem CID 134588849) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)but-3-ene-1-thione
PubChem CID134588849
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-(4-methylpiperazin-1-yl)but-3-ene-1-thione
SMILESC=CCC(=S)N1CCN(C)CC1
InChIInChI=1S/C9H16N2S/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3H,1,4-8H2,2H3
InChIKeyHZFAXRNVDGOVHO-UHFFFAOYSA-N
XLogP1.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aziridin-1-yl)but-3-en-1-one
CID 170562782
2-(4-methylpiperazin-1-yl)-2-oxo-N-prop-2-enylacetamide
CID 108517092
N-ethenyl-1-(4-methylpiperazin-1-yl)propan-1-imine
CID 170065630
1-methyl-4-pent-2-en-3-ylpiperazine
CID 123450021
1-but-3-enyl-4-methylpiperazine
CID 20649684
1-(4-methylpiperazin-1-yl)prop-2-en-1-one;1-piperidin-1-ylprop-2-en-1-one
CID 70520596
2-hydroxyethyl 4-methylpiperazine-1-carbodithioate
CID 10680470
4-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxopent-4-enyl]piperazine-1-carboxamide
CID 67681353
but-1-ene;ethane;4-methylpiperazin-1-amine
CID 167513278
formaldehyde;methane;1-(4-methylpiperazin-1-yl)ethanone
CID 143691065
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
CID 792683

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?
The IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione (CID 134588849) is 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione is C=CCC(=S)N1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?
The InChIKey is HZFAXRNVDGOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3H,1,4-8H2,2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?
1-(4-methylpiperazin-1-yl)but-3-ene-1-thione has a molecular weight of 184.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione is sourced from PubChem (CID 134588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).