benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide

C30H29BrClFN2O2S — CID 17256368

IUPACbenzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)c(Cl)c2)SCc2ccccc2)cc1
InChIInChI=1S/C30H28ClFN2O2S.BrH/c1-35-26-13-8-22(9-14-26)19-34(20-23-10-15-27(36-2)16-11-23)30(37-21-24-6-4-3-5-7-24)33-25-12-17-29(32)28(31)18-25;/h3-18H,19-21H2,1-2H3;1H/b33-30-;
InChIKeyDHEQARIVKRWJJT-LFYSYJDQSA-N
MW616.00 g/mol
LogP8.70
Rot. Bonds9

About benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide

benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide (PubChem CID 17256368) has the molecular formula C30H29BrClFN2O2S and a molecular weight of 616.00 g/mol. Its IUPAC name is benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide.

Molecular Properties

Compound Namebenzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
PubChem CID17256368
Molecular FormulaC30H29BrClFN2O2S
Molecular Weight616.00 g/mol
Exact Mass614.08
IUPAC Namebenzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
SMILESBr.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)c(Cl)c2)SCc2ccccc2)cc1
InChIInChI=1S/C30H28ClFN2O2S.BrH/c1-35-26-13-8-22(9-14-26)19-34(20-23-10-15-27(36-2)16-11-23)30(37-21-24-6-4-3-5-7-24)33-25-12-17-29(32)28(31)18-25;/h3-18H,19-21H2,1-2H3;1H/b33-30-;
InChIKeyDHEQARIVKRWJJT-LFYSYJDQSA-N
XLogP8.70
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256216
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759

Frequently Asked Questions

What is the IUPAC name of benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The IUPAC name of benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide (CID 17256368) is benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide.
What is the SMILES notation for benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The canonical SMILES for benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide is Br.COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)c(Cl)c2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
The InChIKey is DHEQARIVKRWJJT-LFYSYJDQSA-N. The full InChI is InChI=1S/C30H28ClFN2O2S.BrH/c1-35-26-13-8-22(9-14-26)19-34(20-23-10-15-27(36-2)16-11-23)30(37-21-24-6-4-3-5-7-24)33-25-12-17-29(32)28(31)18-25;/h3-18H,19-21H2,1-2H3;1H/b33-30-;.
What are the key properties of benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide?
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide has a molecular weight of 616.00 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide is sourced from PubChem (CID 17256368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).