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

C21H23Br2NOS — CID 3621364

IUPAC[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCc1ccc(COc2c(Br)cc(C(=S)N3CCC(C)CC3)cc2Br)cc1
InChIInChI=1S/C21H23Br2NOS/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
InChIKeyYAIAVUUIAUNASF-UHFFFAOYSA-N
MW497.30 g/mol
LogP6.51
Rot. Bonds4

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

[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 3621364) has the molecular formula C21H23Br2NOS and a molecular weight of 497.30 g/mol. Its IUPAC name is [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID3621364
Molecular FormulaC21H23Br2NOS
Molecular Weight497.30 g/mol
Exact Mass494.99
IUPAC Name[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCc1ccc(COc2c(Br)cc(C(=S)N3CCC(C)CC3)cc2Br)cc1
InChIInChI=1S/C21H23Br2NOS/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
InChIKeyYAIAVUUIAUNASF-UHFFFAOYSA-N
XLogP6.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 56.51
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-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
[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-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methanethione
CID 126373362
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3971938
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (CID 3621364) is [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is Cc1ccc(COc2c(Br)cc(C(=S)N3CCC(C)CC3)cc2Br)cc1.
What is the InChIKey of [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is YAIAVUUIAUNASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NOS/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-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 497.30 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 3621364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).