benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide

C32H35BrN2O4S — CID 17256304

IUPACbenzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2OC)SCc2ccccc2)cc1
InChIInChI=1S/C32H34N2O4S.BrH/c1-35-27-14-10-24(11-15-27)21-34(22-25-12-16-28(36-2)17-13-25)32(39-23-26-8-6-5-7-9-26)33-30-19-18-29(37-3)20-31(30)38-4;/h5-20H,21-23H2,1-4H3;1H/b33-32-;
InChIKeyLQAFJWHKZUDZDB-DYNGLPSQSA-N
MW623.61 g/mol
LogP7.92
Rot. Bonds11

About benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide

benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide (PubChem CID 17256304) has the molecular formula C32H35BrN2O4S and a molecular weight of 623.61 g/mol. Its IUPAC name is benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide.

Molecular Properties

Compound Namebenzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
PubChem CID17256304
Molecular FormulaC32H35BrN2O4S
Molecular Weight623.61 g/mol
Exact Mass622.15
IUPAC Namebenzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2OC)SCc2ccccc2)cc1
InChIInChI=1S/C32H34N2O4S.BrH/c1-35-27-14-10-24(11-15-27)21-34(22-25-12-16-28(36-2)17-13-25)32(39-23-26-8-6-5-7-9-26)33-30-19-18-29(37-3)20-31(30)38-4;/h5-20H,21-23H2,1-4H3;1H/b33-32-;
InChIKeyLQAFJWHKZUDZDB-DYNGLPSQSA-N
XLogP7.92
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118

Frequently Asked Questions

What is the IUPAC name of benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The IUPAC name of benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide (CID 17256304) is benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide.
What is the SMILES notation for benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The canonical SMILES for benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide is Br.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2OC)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The InChIKey is LQAFJWHKZUDZDB-DYNGLPSQSA-N. The full InChI is InChI=1S/C32H34N2O4S.BrH/c1-35-27-14-10-24(11-15-27)21-34(22-25-12-16-28(36-2)17-13-25)32(39-23-26-8-6-5-7-9-26)33-30-19-18-29(37-3)20-31(30)38-4;/h5-20H,21-23H2,1-4H3;1H/b33-32-;.
What are the key properties of benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide has a molecular weight of 623.61 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide is sourced from PubChem (CID 17256304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).