[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

C21H23Cl2NOS — CID 3957639

IUPAC[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCc1ccc(COc2c(Cl)cc(C(=S)N3CCC(C)CC3)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2NOS/c1-14-3-5-16(6-4-14)13-25-20-18(22)11-17(12-19(20)23)21(26)24-9-7-15(2)8-10-24/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyHYFMLJKQUXQYTD-UHFFFAOYSA-N
MW408.39 g/mol
LogP6.29
Rot. Bonds4

About [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 3957639) has the molecular formula C21H23Cl2NOS and a molecular weight of 408.39 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID3957639
Molecular FormulaC21H23Cl2NOS
Molecular Weight408.39 g/mol
Exact Mass407.09
IUPAC Name[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCc1ccc(COc2c(Cl)cc(C(=S)N3CCC(C)CC3)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2NOS/c1-14-3-5-16(6-4-14)13-25-20-18(22)11-17(12-19(20)23)21(26)24-9-7-15(2)8-10-24/h3-6,11-12,15H,7-10,13H2,1-2H3
InChIKeyHYFMLJKQUXQYTD-UHFFFAOYSA-N
XLogP6.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3621364
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
3,5-dichloro-4-[(4-methylphenyl)methoxy]benzamide
CID 91682782
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
[5-[(2,6-dichlorophenoxy)methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58210731
[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372216
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (CID 3957639) is [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is Cc1ccc(COc2c(Cl)cc(C(=S)N3CCC(C)CC3)cc2Cl)cc1.
What is the InChIKey of [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is HYFMLJKQUXQYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NOS/c1-14-3-5-16(6-4-14)13-25-20-18(22)11-17(12-19(20)23)21(26)24-9-7-15(2)8-10-24/h3-6,11-12,15H,7-10,13H2,1-2H3.
What are the key properties of [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 408.39 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 3957639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).