methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate

C19H24N2S — CID 20661027

IUPACmethyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate
SMILESCS/C(=N\Nc1ccccc1-c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C19H24N2S/c1-14-10-12-15(13-11-14)16-8-6-7-9-17(16)20-21-18(22-5)19(2,3)4/h6-13,20H,1-5H3/b21-18-
InChIKeyCGVVLBKYNKFJIR-UZYVYHOESA-N
MW312.48 g/mol
LogP5.80
Rot. Bonds3

About methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate

methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate (PubChem CID 20661027) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate
PubChem CID20661027
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Namemethyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate
SMILESCS/C(=N\Nc1ccccc1-c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C19H24N2S/c1-14-10-12-15(13-11-14)16-8-6-7-9-17(16)20-21-18(22-5)19(2,3)4/h6-13,20H,1-5H3/b21-18-
InChIKeyCGVVLBKYNKFJIR-UZYVYHOESA-N
XLogP5.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate?
The IUPAC name of methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate (CID 20661027) is methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate.
What is the SMILES notation for methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate?
The canonical SMILES for methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate is CS/C(=N\Nc1ccccc1-c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate?
The InChIKey is CGVVLBKYNKFJIR-UZYVYHOESA-N. The full InChI is InChI=1S/C19H24N2S/c1-14-10-12-15(13-11-14)16-8-6-7-9-17(16)20-21-18(22-5)19(2,3)4/h6-13,20H,1-5H3/b21-18-.
What are the key properties of methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate?
methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate has a molecular weight of 312.48 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2,2-dimethyl-N-[2-(4-methylphenyl)anilino]propanimidothioate is sourced from PubChem (CID 20661027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).