1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine

C13H24N2S — CID 117269393

IUPAC1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine
SMILESC=C(CC1CCSCC1)CN1CCNCC1
InChIInChI=1S/C13H24N2S/c1-12(10-13-2-8-16-9-3-13)11-15-6-4-14-5-7-15/h13-14H,1-11H2
InChIKeyOXBHLBVSOPKYDW-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.98
Rot. Bonds4

About 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine

1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine (PubChem CID 117269393) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine
PubChem CID117269393
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine
SMILESC=C(CC1CCSCC1)CN1CCNCC1
InChIInChI=1S/C13H24N2S/c1-12(10-13-2-8-16-9-3-13)11-15-6-4-14-5-7-15/h13-14H,1-11H2
InChIKeyOXBHLBVSOPKYDW-UHFFFAOYSA-N
XLogP1.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.98
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-[(1-ethylpyrrolidin-2-yl)methyl]prop-2-enyl]piperazine
CID 117269424
1-[2-(thian-3-yl)prop-2-enyl]piperazine
CID 117269400
1-(2-cyclopentylprop-2-enyl)piperazine
CID 117269489
N-methyl-2-(thian-4-ylmethyl)prop-2-en-1-amine
CID 117266304
1-[2-(pyrrolidin-1-ylmethyl)prop-2-enyl]imidazolidine
CID 18547122
1-cyclopentyl-N-(piperazin-1-ylmethyl)methanamine
CID 115230038
CID 140659696
CID 140659696
1-[2-(piperazin-1-ylmethyl)but-2-enyl]piperazine
CID 18547144
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
4-(thian-4-ylmethyl)-1,4-diazepan-5-one
CID 115100428
2-[2-(piperazin-1-ylmethyl)prop-2-enyl]phenol
CID 117269462
N-methyl-N-piperidin-4-yl-2-(thian-4-yl)acetamide
CID 83137303

Frequently Asked Questions

What is the IUPAC name of 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine (CID 117269393) is 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine is C=C(CC1CCSCC1)CN1CCNCC1.
What is the InChIKey of 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine?
The InChIKey is OXBHLBVSOPKYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-12(10-13-2-8-16-9-3-13)11-15-6-4-14-5-7-15/h13-14H,1-11H2.
What are the key properties of 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine?
1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine has a molecular weight of 240.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thian-4-ylmethyl)prop-2-enyl]piperazine is sourced from PubChem (CID 117269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).