phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate

C19H24N2S — CID 122363989

IUPACphenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccccc1
InChIInChI=1S/C19H24N2S/c1-5-21(6-2)19(22-17-13-8-7-9-14-17)20-18-15(3)11-10-12-16(18)4/h7-14H,5-6H2,1-4H3/b20-19-
InChIKeyOJMZLXIFVKDGIL-VXPUYCOJSA-N
MW312.48 g/mol
LogP5.43
Rot. Bonds4

About phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate

phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate (PubChem CID 122363989) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namephenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
PubChem CID122363989
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Namephenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccccc1
InChIInChI=1S/C19H24N2S/c1-5-21(6-2)19(22-17-13-8-7-9-14-17)20-18-15(3)11-10-12-16(18)4/h7-14H,5-6H2,1-4H3/b20-19-
InChIKeyOJMZLXIFVKDGIL-VXPUYCOJSA-N
XLogP5.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The IUPAC name of phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate (CID 122363989) is phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate.
What is the SMILES notation for phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The canonical SMILES for phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate is CCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccccc1.
What is the InChIKey of phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The InChIKey is OJMZLXIFVKDGIL-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H24N2S/c1-5-21(6-2)19(22-17-13-8-7-9-14-17)20-18-15(3)11-10-12-16(18)4/h7-14H,5-6H2,1-4H3/b20-19-.
What are the key properties of phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate has a molecular weight of 312.48 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 122363989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).