Skip to content

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

C36H37Br2Cl2NO2S3 — CID 159905399

Data last refreshed: (MolForge compound catalog, from PubChem)

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.