1-[2-(thian-3-yl)prop-2-enyl]piperazine

C12H22N2S — CID 117269400

IUPAC1-[2-(thian-3-yl)prop-2-enyl]piperazine
SMILESC=C(CN1CCNCC1)C1CCCSC1
InChIInChI=1S/C12H22N2S/c1-11(12-3-2-8-15-10-12)9-14-6-4-13-5-7-14/h12-13H,1-10H2
InChIKeyNEVHDSKOMOURAX-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.59
Rot. Bonds3

About 1-[2-(thian-3-yl)prop-2-enyl]piperazine

1-[2-(thian-3-yl)prop-2-enyl]piperazine (PubChem CID 117269400) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-[2-(thian-3-yl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-(thian-3-yl)prop-2-enyl]piperazine
PubChem CID117269400
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-[2-(thian-3-yl)prop-2-enyl]piperazine
SMILESC=C(CN1CCNCC1)C1CCCSC1
InChIInChI=1S/C12H22N2S/c1-11(12-3-2-8-15-10-12)9-14-6-4-13-5-7-14/h12-13H,1-10H2
InChIKeyNEVHDSKOMOURAX-UHFFFAOYSA-N
XLogP1.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopentylprop-2-enyl)piperazine
CID 117269489
1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine
CID 117269393
2-(thian-3-yl)prop-2-ene-1-sulfonyl chloride
CID 117268445
1-(thian-3-yl)-1,4-diazepane
CID 62873473
1-[2-(pyrrolidin-1-ylmethyl)prop-2-enyl]imidazolidine
CID 18547122
1-[[4-(thian-3-yloxy)phenyl]methyl]piperazine
CID 117472448
piperazin-1-yl-[1-(thiolan-3-ylmethyl)piperidin-3-yl]methanone
CID 120836168
CID 140659696
CID 140659696
1-[2-(piperazin-1-ylmethyl)but-2-enyl]piperazine
CID 18547144
pyrrolidin-1-yl 2-piperazin-1-ylacetate
CID 69133633
(3S)-1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylic acid
CID 81125395
1-[2-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enyl]piperazine
CID 117269424

Frequently Asked Questions

What is the IUPAC name of 1-[2-(thian-3-yl)prop-2-enyl]piperazine?
The IUPAC name of 1-[2-(thian-3-yl)prop-2-enyl]piperazine (CID 117269400) is 1-[2-(thian-3-yl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-(thian-3-yl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[2-(thian-3-yl)prop-2-enyl]piperazine is C=C(CN1CCNCC1)C1CCCSC1.
What is the InChIKey of 1-[2-(thian-3-yl)prop-2-enyl]piperazine?
The InChIKey is NEVHDSKOMOURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(12-3-2-8-15-10-12)9-14-6-4-13-5-7-14/h12-13H,1-10H2.
What are the key properties of 1-[2-(thian-3-yl)prop-2-enyl]piperazine?
1-[2-(thian-3-yl)prop-2-enyl]piperazine has a molecular weight of 226.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thian-3-yl)prop-2-enyl]piperazine is sourced from PubChem (CID 117269400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).