methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

C31H30ClIN2O3S — CID 17256118

IUPACmethyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cc(Cl)ccc2C(=O)c2ccccc2)SC)cc1.I
InChIInChI=1S/C31H29ClN2O3S.HI/c1-36-26-14-9-22(10-15-26)20-34(21-23-11-16-27(37-2)17-12-23)31(38-3)33-29-19-25(32)13-18-28(29)30(35)24-7-5-4-6-8-24;/h4-19H,20-21H2,1-3H3;1H/b33-31-;
InChIKeyQORXLHNRVWHYQI-HDAORCIOSA-N
MW673.02 g/mol
LogP8.26
Rot. Bonds9

About methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide

methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (PubChem CID 17256118) has the molecular formula C31H30ClIN2O3S and a molecular weight of 673.02 g/mol. Its IUPAC name is methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
PubChem CID17256118
Molecular FormulaC31H30ClIN2O3S
Molecular Weight673.02 g/mol
Exact Mass672.07
IUPAC Namemethyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cc(Cl)ccc2C(=O)c2ccccc2)SC)cc1.I
InChIInChI=1S/C31H29ClN2O3S.HI/c1-36-26-14-9-22(10-15-26)20-34(21-23-11-16-27(37-2)17-12-23)31(38-3)33-29-19-25(32)13-18-28(29)30(35)24-7-5-4-6-8-24;/h4-19H,20-21H2,1-3H3;1H/b33-31-;
InChIKeyQORXLHNRVWHYQI-HDAORCIOSA-N
XLogP8.26
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.02
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide with MolForge

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Related Compounds

methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256025
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
methyl N'-(4-anilinophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256076
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2,4,6-trimethylphenyl)carbamimidothioate;hydroiodide
CID 17256014
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
CID 17388356
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368
2-(2-benzoyl-5-chlorophenyl)-1-(diaminomethylidene)guanidine
CID 168601925
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'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide (CID 17256118) is methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2cc(Cl)ccc2C(=O)c2ccccc2)SC)cc1.I.
What is the InChIKey of methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
The InChIKey is QORXLHNRVWHYQI-HDAORCIOSA-N. The full InChI is InChI=1S/C31H29ClN2O3S.HI/c1-36-26-14-9-22(10-15-26)20-34(21-23-11-16-27(37-2)17-12-23)31(38-3)33-29-19-25(32)13-18-28(29)30(35)24-7-5-4-6-8-24;/h4-19H,20-21H2,1-3H3;1H/b33-31-;.
What are the key properties of methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide?
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide has a molecular weight of 673.02 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 17256118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).