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

C25H28N2O2S — CID 17255997

IUPACmethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C)SC)cc1
InChIInChI=1S/C25H28N2O2S/c1-19-7-5-6-8-24(19)26-25(30-4)27(17-20-9-13-22(28-2)14-10-20)18-21-11-15-23(29-3)16-12-21/h5-16H,17-18H2,1-4H3/b26-25-
InChIKeyNGWQXVLWBYQPSG-QPLCGJKRSA-N
MW420.58 g/mol
LogP6.07
Rot. Bonds7

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

methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate (PubChem CID 17255997) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
PubChem CID17255997
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Namemethyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C)SC)cc1
InChIInChI=1S/C25H28N2O2S/c1-19-7-5-6-8-24(19)26-25(30-4)27(17-20-9-13-22(28-2)14-10-20)18-21-11-15-23(29-3)16-12-21/h5-16H,17-18H2,1-4H3/b26-25-
InChIKeyNGWQXVLWBYQPSG-QPLCGJKRSA-N
XLogP6.07
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.07
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'-(2,3-dimethylphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17255994
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
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
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
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
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
N-(4-methoxyphenyl)-N'-(2-methylphenyl)benzenecarboximidamide;hydrochloride
CID 163339966
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate (CID 17255997) is methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate is COc1ccc(CN(Cc2ccc(OC)cc2)/C(=N/c2ccccc2C)SC)cc1.
What is the InChIKey of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate?
The InChIKey is NGWQXVLWBYQPSG-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-19-7-5-6-8-24(19)26-25(30-4)27(17-20-9-13-22(28-2)14-10-20)18-21-11-15-23(29-3)16-12-21/h5-16H,17-18H2,1-4H3/b26-25-.
What are the key properties of methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate?
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate has a molecular weight of 420.58 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate is sourced from PubChem (CID 17255997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).