ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate

C36H37Br2Cl2NO2S3 — CID 159905399

IUPACethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate
SMILESCCSC(=S)c1cccc(Cl)c1CCc1cc(Br)ccc1OC.[H]/N=C(\SCC)c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIInChI=1S/C18H19BrClNOS.C18H18BrClOS2/c1-3-23-18(21)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)22-2;1-3-23-18(22)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)21-2/h4-6,8,10-11,21H,3,7,9H2,1-2H3;4-6,8,10-11H,3,7,9H2,1-2H3/b21-18-;
InChIKeyNWMWTMRBYWJTPA-WIPIHYDQSA-N
MW842.61 g/mol
LogP12.30
Rot. Bonds12

About ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate

ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate (PubChem CID 159905399) has the molecular formula C36H37Br2Cl2NO2S3 and a molecular weight of 842.61 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate
PubChem CID159905399
Molecular FormulaC36H37Br2Cl2NO2S3
Molecular Weight842.61 g/mol
Exact Mass838.97
IUPAC Nameethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate
SMILESCCSC(=S)c1cccc(Cl)c1CCc1cc(Br)ccc1OC.[H]/N=C(\SCC)c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIInChI=1S/C18H19BrClNOS.C18H18BrClOS2/c1-3-23-18(21)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)22-2;1-3-23-18(22)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)21-2/h4-6,8,10-11,21H,3,7,9H2,1-2H3;4-6,8,10-11H,3,7,9H2,1-2H3/b21-18-;
InChIKeyNWMWTMRBYWJTPA-WIPIHYDQSA-N
XLogP12.30
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.61
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate with MolForge

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Related Compounds

2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1-methyl-4,5-dihydroimidazole
CID 10223125
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
5-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrrole
CID 162569189
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
1-(5-bromo-2-methoxyphenyl)-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 63024382
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate
CID 59715428
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-dichlorobenzene
CID 55222863
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetic acid;tert-butyl 2-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-4,5-dihydroimidazol-1-yl]acetate;hydrochloride
CID 158289608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate?
The IUPAC name of ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate (CID 159905399) is ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate.
What is the SMILES notation for ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate?
The canonical SMILES for ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate is CCSC(=S)c1cccc(Cl)c1CCc1cc(Br)ccc1OC.[H]/N=C(\SCC)c1cccc(Cl)c1CCc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate?
The InChIKey is NWMWTMRBYWJTPA-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H19BrClNOS.C18H18BrClOS2/c1-3-23-18(21)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)22-2;1-3-23-18(22)15-5-4-6-16(20)14(15)9-7-12-11-13(19)8-10-17(12)21-2/h4-6,8,10-11,21H,3,7,9H2,1-2H3;4-6,8,10-11H,3,7,9H2,1-2H3/b21-18-;.
What are the key properties of ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate?
ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate has a molecular weight of 842.61 g/mol, XLogP of 12.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarbodithioate;ethyl 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorobenzenecarboximidothioate is sourced from PubChem (CID 159905399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).