1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione

C28H39N3OS — CID 130211422

IUPAC1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione
SMILESCc1ccc(N2CCN(CCCC(=S)N3CCC(Oc4ccc(C)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H39N3OS/c1-22-6-9-25(10-7-22)30-19-17-29(18-20-30)14-4-5-28(33)31-15-12-26(13-16-31)32-27-11-8-23(2)24(3)21-27/h6-11,21,26H,4-5,12-20H2,1-3H3
InChIKeyKWNUQASTUCYNJN-UHFFFAOYSA-N
MW465.71 g/mol
LogP5.38
Rot. Bonds7

About 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione

1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione (PubChem CID 130211422) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione
PubChem CID130211422
Molecular FormulaC28H39N3OS
Molecular Weight465.71 g/mol
Exact Mass465.28
IUPAC Name1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione
SMILESCc1ccc(N2CCN(CCCC(=S)N3CCC(Oc4ccc(C)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H39N3OS/c1-22-6-9-25(10-7-22)30-19-17-29(18-20-30)14-4-5-28(33)31-15-12-26(13-16-31)32-27-11-8-23(2)24(3)21-27/h6-11,21,26H,4-5,12-20H2,1-3H3
InChIKeyKWNUQASTUCYNJN-UHFFFAOYSA-N
XLogP5.38
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.71
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione with MolForge

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Related Compounds

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]butane-1-thione
CID 58576390
3-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-ol
CID 111423473
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 55803881
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58577099
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58576044
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55859583
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
CID 124507229
1-(3,4-dimethylphenyl)-4-[3-(4-methoxyphenyl)-3-(4-methylphenoxy)propyl]piperazine
CID 42867816
1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 70645022

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione?
The IUPAC name of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione (CID 130211422) is 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione.
What is the SMILES notation for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione?
The canonical SMILES for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione is Cc1ccc(N2CCN(CCCC(=S)N3CCC(Oc4ccc(C)c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione?
The InChIKey is KWNUQASTUCYNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-22-6-9-25(10-7-22)30-19-17-29(18-20-30)14-4-5-28(33)31-15-12-26(13-16-31)32-27-11-8-23(2)24(3)21-27/h6-11,21,26H,4-5,12-20H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione?
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione has a molecular weight of 465.71 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butane-1-thione is sourced from PubChem (CID 130211422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).