4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

C20H24N2OS — CID 916635

IUPAC4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H24N2OS/c1-13-6-11-17(14(2)12-13)21-19(24)22-18(23)15-7-9-16(10-8-15)20(3,4)5/h6-12H,1-5H3,(H2,21,22,23,24)
InChIKeyVGOBKXWUKXENAV-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.73
Rot. Bonds2

About 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 916635) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
PubChem CID916635
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H24N2OS/c1-13-6-11-17(14(2)12-13)21-19(24)22-18(23)15-7-9-16(10-8-15)20(3,4)5/h6-12H,1-5H3,(H2,21,22,23,24)
InChIKeyVGOBKXWUKXENAV-UHFFFAOYSA-N
XLogP4.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (CID 916635) is 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is VGOBKXWUKXENAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-13-6-11-17(14(2)12-13)21-19(24)22-18(23)15-7-9-16(10-8-15)20(3,4)5/h6-12H,1-5H3,(H2,21,22,23,24).
What are the key properties of 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 340.49 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 916635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).