1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide

C13H26N2OS — CID 159752360

IUPAC1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide
SMILESC=S1(=O)CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2)14-6-8-15(9-7-14)13-4-10-17(3,16)11-5-13/h12-13H,3-11H2,1-2H3
InChIKeyRTGYAQJAJNUJBG-UHFFFAOYSA-N
MW258.43 g/mol
LogP0.89
Rot. Bonds2

About 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide

1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide (PubChem CID 159752360) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide.

Molecular Properties

Compound Name1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide
PubChem CID159752360
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide
SMILESC=S1(=O)CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2)14-6-8-15(9-7-14)13-4-10-17(3,16)11-5-13/h12-13H,3-11H2,1-2H3
InChIKeyRTGYAQJAJNUJBG-UHFFFAOYSA-N
XLogP0.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-4-propan-2-ylpiperazine
CID 59855791
ethane;1-methylidene-4-propan-2-yl-1,4-thiazinane 1-oxide
CID 158908993
1-cyclopropyl-4-propan-2-ylpiperazine;ethane
CID 169164545
1-(1-cyclohexylazetidin-3-yl)-4-propan-2-ylpiperazine
CID 126892268
ethane;1-propan-2-yl-4-(4-propan-2-ylcyclohexyl)piperazine
CID 171508742
1-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 156836562
4-(4-propan-2-ylpiperazin-1-yl)azepane
CID 63903106
1-propan-2-yl-4-(1-propan-2-ylpyrrolidin-3-yl)piperazine
CID 58904691
1-(oxocan-4-yl)-4-propan-2-ylpiperazine
CID 146561161
4-(azetidin-1-yl)-1-propan-2-ylpiperidine
CID 21054794
1-(4-but-1-en-2-ylcyclohexyl)-4-propan-2-ylpiperazine
CID 169188759
cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 130296017

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide?
The IUPAC name of 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide (CID 159752360) is 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide.
What is the SMILES notation for 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide?
The canonical SMILES for 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide is C=S1(=O)CCC(N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide?
The InChIKey is RTGYAQJAJNUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(2)14-6-8-15(9-7-14)13-4-10-17(3,16)11-5-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide?
1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide has a molecular weight of 258.43 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-(4-propan-2-ylpiperazin-1-yl)thiane 1-oxide is sourced from PubChem (CID 159752360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).