(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate

C20H26N2S — CID 122363992

IUPAC(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccc(C)cc1
InChIInChI=1S/C20H26N2S/c1-6-22(7-2)20(23-18-13-11-15(3)12-14-18)21-19-16(4)9-8-10-17(19)5/h8-14H,6-7H2,1-5H3/b21-20-
InChIKeyXPMLRYQEFMCPNQ-MRCUWXFGSA-N
MW326.51 g/mol
LogP5.73
Rot. Bonds4

About (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate

(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate (PubChem CID 122363992) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
PubChem CID122363992
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccc(C)cc1
InChIInChI=1S/C20H26N2S/c1-6-22(7-2)20(23-18-13-11-15(3)12-14-18)21-19-16(4)9-8-10-17(19)5/h8-14H,6-7H2,1-5H3/b21-20-
InChIKeyXPMLRYQEFMCPNQ-MRCUWXFGSA-N
XLogP5.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.73
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 (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The IUPAC name of (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate (CID 122363992) is (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate.
What is the SMILES notation for (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The canonical SMILES for (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate is CCN(CC)/C(=N/c1c(C)cccc1C)Sc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
The InChIKey is XPMLRYQEFMCPNQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H26N2S/c1-6-22(7-2)20(23-18-13-11-15(3)12-14-18)21-19-16(4)9-8-10-17(19)5/h8-14H,6-7H2,1-5H3/b21-20-.
What are the key properties of (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate?
(4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate has a molecular weight of 326.51 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N'-(2,6-dimethylphenyl)-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 122363992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).