ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

C27H33IN2O4S — CID 17256190

IUPACethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCCS/C(=N\c1cc(OC)cc(OC)c1)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I
InChIInChI=1S/C27H32N2O4S.HI/c1-6-34-27(28-22-15-25(32-4)17-26(16-22)33-5)29(18-20-7-11-23(30-2)12-8-20)19-21-9-13-24(31-3)14-10-21;/h7-17H,6,18-19H2,1-5H3;1H/b28-27-;
InChIKeyZHZZFYZSNLJXPF-LXCLTORNSA-N
MW608.54 g/mol
LogP6.78
Rot. Bonds10

About ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (PubChem CID 17256190) has the molecular formula C27H33IN2O4S and a molecular weight of 608.54 g/mol. Its IUPAC name is ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Nameethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
PubChem CID17256190
Molecular FormulaC27H33IN2O4S
Molecular Weight608.54 g/mol
Exact Mass608.12
IUPAC Nameethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCCS/C(=N\c1cc(OC)cc(OC)c1)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I
InChIInChI=1S/C27H32N2O4S.HI/c1-6-34-27(28-22-15-25(32-4)17-26(16-22)33-5)29(18-20-7-11-23(30-2)12-8-20)19-21-9-13-24(31-3)14-10-21;/h7-17H,6,18-19H2,1-5H3;1H/b28-27-;
InChIKeyZHZZFYZSNLJXPF-LXCLTORNSA-N
XLogP6.78
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 56.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

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
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256085
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
CID 17256014
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
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
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The IUPAC name of ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (CID 17256190) is ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is CCS/C(=N\c1cc(OC)cc(OC)c1)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.I.
What is the InChIKey of ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The InChIKey is ZHZZFYZSNLJXPF-LXCLTORNSA-N. The full InChI is InChI=1S/C27H32N2O4S.HI/c1-6-34-27(28-22-15-25(32-4)17-26(16-22)33-5)29(18-20-7-11-23(30-2)12-8-20)19-21-9-13-24(31-3)14-10-21;/h7-17H,6,18-19H2,1-5H3;1H/b28-27-;.
What are the key properties of ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide has a molecular weight of 608.54 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(3,5-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 17256190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).