ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

C26H27ClF3IN2O2S — CID 17256216

IUPACethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCCS/C(=N\c1cc(C(F)(F)F)ccc1Cl)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I
InChIInChI=1S/C26H26ClF3N2O2S.HI/c1-4-35-25(31-24-15-20(26(28,29)30)9-14-23(24)27)32(16-18-5-10-21(33-2)11-6-18)17-19-7-12-22(34-3)13-8-19;/h5-15H,4,16-17H2,1-3H3;1H/b31-25-;
InChIKeyQHVGXPAAMLCKLS-WMIPQBQRSA-N
MW650.93 g/mol
LogP8.44
Rot. Bonds8

About ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (PubChem CID 17256216) has the molecular formula C26H27ClF3IN2O2S and a molecular weight of 650.93 g/mol. Its IUPAC name is ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
PubChem CID17256216
Molecular FormulaC26H27ClF3IN2O2S
Molecular Weight650.93 g/mol
Exact Mass650.05
IUPAC Nameethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCCS/C(=N\c1cc(C(F)(F)F)ccc1Cl)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I
InChIInChI=1S/C26H26ClF3N2O2S.HI/c1-4-35-25(31-24-15-20(26(28,29)30)9-14-23(24)27)32(16-18-5-10-21(33-2)11-6-18)17-19-7-12-22(34-3)13-8-19;/h5-15H,4,16-17H2,1-3H3;1H/b31-25-;
InChIKeyQHVGXPAAMLCKLS-WMIPQBQRSA-N
XLogP8.44
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 58.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256190
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
CID 17256014
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (CID 17256216) is ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is CCS/C(=N\c1cc(C(F)(F)F)ccc1Cl)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I.
What is the InChIKey of ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The InChIKey is QHVGXPAAMLCKLS-WMIPQBQRSA-N. The full InChI is InChI=1S/C26H26ClF3N2O2S.HI/c1-4-35-25(31-24-15-20(26(28,29)30)9-14-23(24)27)32(16-18-5-10-21(33-2)11-6-18)17-19-7-12-22(34-3)13-8-19;/h5-15H,4,16-17H2,1-3H3;1H/b31-25-;.
What are the key properties of ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide has a molecular weight of 650.93 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[2-chloro-5-(trifluoromethyl)phenyl]-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 17256216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).