1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione

C29H40ClN3OS — CID 58117993

IUPAC1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione
SMILESCc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1Cl
InChIInChI=1S/C29H40ClN3OS/c1-21-19-24(9-14-27(21)30)31-23-7-12-26(13-8-23)34-20-28(35)33-17-15-32(16-18-33)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,31H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyCMFJPDSUSIQEDH-UHFFFAOYSA-N
MW514.18 g/mol
LogP6.84
Rot. Bonds6

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione (PubChem CID 58117993) has the molecular formula C29H40ClN3OS and a molecular weight of 514.18 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione
PubChem CID58117993
Molecular FormulaC29H40ClN3OS
Molecular Weight514.18 g/mol
Exact Mass513.26
IUPAC Name1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione
SMILESCc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1Cl
InChIInChI=1S/C29H40ClN3OS/c1-21-19-24(9-14-27(21)30)31-23-7-12-26(13-8-23)34-20-28(35)33-17-15-32(16-18-33)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,31H,7-8,12-13,15-18,20H2,1-4H3
InChIKeyCMFJPDSUSIQEDH-UHFFFAOYSA-N
XLogP6.84
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.18
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione with MolForge

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Related Compounds

4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
CID 58118319
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118029
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449
bis(1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanone);1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone;2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-(4-methylsulfanylanilino)cyclohexyl]oxyethanone
CID 160840149
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
2-amino-5-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 143820618
2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxy-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanethione;1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[N,4-dimethyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 162132775
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118367
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118430

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione?
The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione (CID 58117993) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione is Cc1cc(NC2CCC(OCC(=S)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione?
The InChIKey is CMFJPDSUSIQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3OS/c1-21-19-24(9-14-27(21)30)31-23-7-12-26(13-8-23)34-20-28(35)33-17-15-32(16-18-33)25-10-5-22(6-11-25)29(2,3)4/h5-6,9-11,14,19,23,26,31H,7-8,12-13,15-18,20H2,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione?
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione has a molecular weight of 514.18 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-(4-chloro-3-methylanilino)cyclohexyl]oxyethanethione is sourced from PubChem (CID 58117993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).