3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride

C19H22ClNS — CID 134873297

IUPAC3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride
SMILESCc1ccc(/N=C(\Cl)C(Sc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C19H22ClNS/c1-14-10-12-15(13-11-14)21-18(20)17(19(2,3)4)22-16-8-6-5-7-9-16/h5-13,17H,1-4H3/b21-18-
InChIKeyNCCDOPJTHKYYJT-UZYVYHOESA-N
MW331.91 g/mol
LogP6.47
Rot. Bonds4

About 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride

3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride (PubChem CID 134873297) has the molecular formula C19H22ClNS and a molecular weight of 331.91 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride
PubChem CID134873297
Molecular FormulaC19H22ClNS
Molecular Weight331.91 g/mol
Exact Mass331.12
IUPAC Name3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride
SMILESCc1ccc(/N=C(\Cl)C(Sc2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C19H22ClNS/c1-14-10-12-15(13-11-14)21-18(20)17(19(2,3)4)22-16-8-6-5-7-9-16/h5-13,17H,1-4H3/b21-18-
InChIKeyNCCDOPJTHKYYJT-UZYVYHOESA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.91
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride 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 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride?
The IUPAC name of 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride (CID 134873297) is 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride.
What is the SMILES notation for 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride?
The canonical SMILES for 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride is Cc1ccc(/N=C(\Cl)C(Sc2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride?
The InChIKey is NCCDOPJTHKYYJT-UZYVYHOESA-N. The full InChI is InChI=1S/C19H22ClNS/c1-14-10-12-15(13-11-14)21-18(20)17(19(2,3)4)22-16-8-6-5-7-9-16/h5-13,17H,1-4H3/b21-18-.
What are the key properties of 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride?
3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride has a molecular weight of 331.91 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methylphenyl)-2-phenylsulfanylbutanimidoyl chloride is sourced from PubChem (CID 134873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).