[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione

C21H23Br2NO2S — CID 126372216

IUPAC[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCOc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H23Br2NO2S/c1-14-7-9-24(10-8-14)21(27)17-11-19(25-2)20(12-18(17)23)26-13-15-3-5-16(22)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyAMIHERUMNBSBGJ-UHFFFAOYSA-N
MW513.30 g/mol
LogP6.21
Rot. Bonds5

About [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione

[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 126372216) has the molecular formula C21H23Br2NO2S and a molecular weight of 513.30 g/mol. Its IUPAC name is [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID126372216
Molecular FormulaC21H23Br2NO2S
Molecular Weight513.30 g/mol
Exact Mass510.98
IUPAC Name[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
SMILESCOc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H23Br2NO2S/c1-14-7-9-24(10-8-14)21(27)17-11-19(25-2)20(12-18(17)23)26-13-15-3-5-16(22)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3
InChIKeyAMIHERUMNBSBGJ-UHFFFAOYSA-N
XLogP6.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.30
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(4-bromophenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3971938
N-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 3450844
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 4640773
[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 3957639
[4-[(2-bromophenoxy)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 3448766
N'-[(3-bromo-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110927914
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
(2R,8R,14R,20R)-4,10,16,22-tetrakis[(4-bromophenyl)methoxy]-2,8,14,20-tetraethyl-6,12,18,24-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene
CID 139198252
3-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methyl]-1-ethylpiperidin-4-ol
CID 110530591
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione (CID 126372216) is [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione is COc1cc(C(=S)N2CCC(C)CC2)c(Br)cc1OCc1ccc(Br)cc1.
What is the InChIKey of [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is AMIHERUMNBSBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO2S/c1-14-7-9-24(10-8-14)21(27)17-11-19(25-2)20(12-18(17)23)26-13-15-3-5-16(22)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3.
What are the key properties of [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione?
[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 513.30 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 126372216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).