methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate

C21H26N2O2S2 — CID 24814559

IUPACmethyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate
SMILESCOc1ccc(CSC(C)(C)C(=O)/N=C(\SC)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2S2/c1-21(2,27-15-16-11-13-18(25-4)14-12-16)19(24)22-20(26-5)23(3)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3/b22-20-
InChIKeyHIVCYXSQJZMQMY-XDOYNYLZSA-N
MW402.59 g/mol
LogP5.09
Rot. Bonds6

About methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate

methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate (PubChem CID 24814559) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate
PubChem CID24814559
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Namemethyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate
SMILESCOc1ccc(CSC(C)(C)C(=O)/N=C(\SC)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2S2/c1-21(2,27-15-16-11-13-18(25-4)14-12-16)19(24)22-20(26-5)23(3)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3/b22-20-
InChIKeyHIVCYXSQJZMQMY-XDOYNYLZSA-N
XLogP5.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.09
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

2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
3-[(4-methoxyphenyl)methylamino]-N-methyl-N-phenylpropanamide
CID 109022468
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
(3E)-3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]-N-methyl-N-phenylbutanamide
CID 5371052
3-[2-(4-methoxyphenyl)ethyl-methylsulfonylamino]-N-methyl-N-phenylpropanamide
CID 113140488
4-[(4-methoxyphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 122195803
2-[2-(4-methoxyphenyl)ethyl-methylsulfonylamino]-N-methyl-N-phenylacetamide
CID 113152304
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-N'-phenylpropanediamide
CID 108948794
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 9129867
3-(4-methoxyphenyl)-N'-methyl-N'-phenylpropanehydrazide
CID 3958860
5-(4-methoxyphenyl)-N-methyl-5-oxo-N-phenylpentanamide
CID 110298230

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate (CID 24814559) is methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate is COc1ccc(CSC(C)(C)C(=O)/N=C(\SC)N(C)c2ccccc2)cc1.
What is the InChIKey of methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate?
The InChIKey is HIVCYXSQJZMQMY-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-21(2,27-15-16-11-13-18(25-4)14-12-16)19(24)22-20(26-5)23(3)17-9-7-6-8-10-17/h6-14H,15H2,1-5H3/b22-20-.
What are the key properties of methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate?
methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate has a molecular weight of 402.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 24814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).