phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate

C23H32N2S — CID 122363993

IUPACphenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C(C)C)cccc1C(C)C)Sc1ccccc1
InChIInChI=1S/C23H32N2S/c1-7-25(8-2)23(26-19-13-10-9-11-14-19)24-22-20(17(3)4)15-12-16-21(22)18(5)6/h9-18H,7-8H2,1-6H3/b24-23-
InChIKeyBKNJCLXZRPSFNE-VHXPQNKSSA-N
MW368.59 g/mol
LogP7.05
Rot. Bonds6

About phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate

phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate (PubChem CID 122363993) has the molecular formula C23H32N2S and a molecular weight of 368.59 g/mol. Its IUPAC name is phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namephenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate
PubChem CID122363993
Molecular FormulaC23H32N2S
Molecular Weight368.59 g/mol
Exact Mass368.23
IUPAC Namephenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate
SMILESCCN(CC)/C(=N/c1c(C(C)C)cccc1C(C)C)Sc1ccccc1
InChIInChI=1S/C23H32N2S/c1-7-25(8-2)23(26-19-13-10-9-11-14-19)24-22-20(17(3)4)15-12-16-21(22)18(5)6/h9-18H,7-8H2,1-6H3/b24-23-
InChIKeyBKNJCLXZRPSFNE-VHXPQNKSSA-N
XLogP7.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 57.05
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'}

Analyze phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate?
The IUPAC name of phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate (CID 122363993) is phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate.
What is the SMILES notation for phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate?
The canonical SMILES for phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate is CCN(CC)/C(=N/c1c(C(C)C)cccc1C(C)C)Sc1ccccc1.
What is the InChIKey of phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate?
The InChIKey is BKNJCLXZRPSFNE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H32N2S/c1-7-25(8-2)23(26-19-13-10-9-11-14-19)24-22-20(17(3)4)15-12-16-21(22)18(5)6/h9-18H,7-8H2,1-6H3/b24-23-.
What are the key properties of phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate?
phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate has a molecular weight of 368.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-[2,6-di(propan-2-yl)phenyl]-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 122363993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).