ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine

C22H32BNS — CID 143536789

IUPACethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine
SMILESC=Bc1ccc(C)s1.C=C(c1ccccc1)N1CCCC(C)C1.CC
InChIInChI=1S/C14H19N.C6H7BS.C2H6/c1-12-7-6-10-15(11-12)13(2)14-8-4-3-5-9-14;1-5-3-4-6(7-2)8-5;1-2/h3-5,8-9,12H,2,6-7,10-11H2,1H3;3-4H,2H2,1H3;1-2H3
InChIKeyMRAKXXVRANCVII-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.23
Rot. Bonds3

About ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine

ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine (PubChem CID 143536789) has the molecular formula C22H32BNS and a molecular weight of 353.38 g/mol. Its IUPAC name is ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine.

Molecular Properties

Compound Nameethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine
PubChem CID143536789
Molecular FormulaC22H32BNS
Molecular Weight353.38 g/mol
Exact Mass353.23
IUPAC Nameethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine
SMILESC=Bc1ccc(C)s1.C=C(c1ccccc1)N1CCCC(C)C1.CC
InChIInChI=1S/C14H19N.C6H7BS.C2H6/c1-12-7-6-10-15(11-12)13(2)14-8-4-3-5-9-14;1-5-3-4-6(7-2)8-5;1-2/h3-5,8-9,12H,2,6-7,10-11H2,1H3;3-4H,2H2,1H3;1-2H3
InChIKeyMRAKXXVRANCVII-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-1-(1-phenylethenyl)piperidine
CID 143536748
3-(3-methylpiperidin-1-yl)-1-phenylbut-3-en-2-amine
CID 167075215
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
N-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 1118538
(2-amino-4-phenyl-1,3-thiazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 82035056
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
N,3-dimethyl-N-phenylpiperidine-1-carboxamide
CID 108990934
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
[2-[(3S)-3-methylpiperidine-1-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-phenylmethanone
CID 95099243

Frequently Asked Questions

What is the IUPAC name of ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine?
The IUPAC name of ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine (CID 143536789) is ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine.
What is the SMILES notation for ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine?
The canonical SMILES for ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine is C=Bc1ccc(C)s1.C=C(c1ccccc1)N1CCCC(C)C1.CC.
What is the InChIKey of ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine?
The InChIKey is MRAKXXVRANCVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C6H7BS.C2H6/c1-12-7-6-10-15(11-12)13(2)14-8-4-3-5-9-14;1-5-3-4-6(7-2)8-5;1-2/h3-5,8-9,12H,2,6-7,10-11H2,1H3;3-4H,2H2,1H3;1-2H3.
What are the key properties of ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine?
ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine has a molecular weight of 353.38 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylidene-(5-methylthiophen-2-yl)borane;3-methyl-1-(1-phenylethenyl)piperidine is sourced from PubChem (CID 143536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).