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'}

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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).