methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate

C24H25ClN2O2S — CID 17256025

IUPACmethyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2Cl)SC)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-28-20-12-8-18(9-13-20)16-27(17-19-10-14-21(29-2)15-11-19)24(30-3)26-23-7-5-4-6-22(23)25/h4-15H,16-17H2,1-3H3/b26-24-
InChIKeyMQCPAOSILVJPHN-LCUIJRPUSA-N
MW441.00 g/mol
LogP6.41
Rot. Bonds7

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

methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 17256025) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
PubChem CID17256025
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Namemethyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2Cl)SC)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-28-20-12-8-18(9-13-20)16-27(17-19-10-14-21(29-2)15-11-19)24(30-3)26-23-7-5-4-6-22(23)25/h4-15H,16-17H2,1-3H3/b26-24-
InChIKeyMQCPAOSILVJPHN-LCUIJRPUSA-N
XLogP6.41
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.41
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

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
methyl N'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
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
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
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
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
benzyl N'-(3-chloro-4-fluorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256368

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate (CID 17256025) is methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2Cl)SC)cc1.
What is the InChIKey of methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
The InChIKey is MQCPAOSILVJPHN-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-28-20-12-8-18(9-13-20)16-27(17-19-10-14-21(29-2)15-11-19)24(30-3)26-23-7-5-4-6-22(23)25/h4-15H,16-17H2,1-3H3/b26-24-.
What are the key properties of methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate?
methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 441.00 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 17256025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).