[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

C20H19Br2Cl2NOS — CID 126372128

IUPAC[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)CC1
InChIInChI=1S/C20H19Br2Cl2NOS/c1-12-4-6-25(7-5-12)20(27)14-8-16(21)19(17(22)9-14)26-11-13-2-3-15(23)10-18(13)24/h2-3,8-10,12H,4-7,11H2,1H3
InChIKeyBBANNTBAJNOMDK-UHFFFAOYSA-N
MW552.16 g/mol
LogP7.50
Rot. Bonds4

About [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione

[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 126372128) has the molecular formula C20H19Br2Cl2NOS and a molecular weight of 552.16 g/mol. Its IUPAC name is [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID126372128
Molecular FormulaC20H19Br2Cl2NOS
Molecular Weight552.16 g/mol
Exact Mass548.89
IUPAC Name[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)CC1
InChIInChI=1S/C20H19Br2Cl2NOS/c1-12-4-6-25(7-5-12)20(27)14-8-16(21)19(17(22)9-14)26-11-13-2-3-15(23)10-18(13)24/h2-3,8-10,12H,4-7,11H2,1H3
InChIKeyBBANNTBAJNOMDK-UHFFFAOYSA-N
XLogP7.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.16
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione with MolForge

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Related Compounds

[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 3319940
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3621364
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 91685911
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126236353
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670
(1R,2R,6R,7R)-4-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126148994

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione (CID 126372128) is [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)CC1.
What is the InChIKey of [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is BBANNTBAJNOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2Cl2NOS/c1-12-4-6-25(7-5-12)20(27)14-8-16(21)19(17(22)9-14)26-11-13-2-3-15(23)10-18(13)24/h2-3,8-10,12H,4-7,11H2,1H3.
What are the key properties of [3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione?
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 552.16 g/mol, XLogP of 7.50, 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-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 126372128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).