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

C19H22N2OS — CID 883296

IUPAC4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N2OS/c1-13-7-5-6-8-16(13)20-18(23)21-17(22)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyCUXIZGUAQUOTFI-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.42
Rot. Bonds2

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

4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide (PubChem CID 883296) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide
PubChem CID883296
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N2OS/c1-13-7-5-6-8-16(13)20-18(23)21-17(22)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3,(H2,20,21,22,23)
InChIKeyCUXIZGUAQUOTFI-UHFFFAOYSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.42
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-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide (CID 883296) is 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide is Cc1ccccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide?
The InChIKey is CUXIZGUAQUOTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-13-7-5-6-8-16(13)20-18(23)21-17(22)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3,(H2,20,21,22,23).
What are the key properties of 4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-methylphenyl)carbamothioyl]benzamide has a molecular weight of 326.47 g/mol, XLogP of 4.42, 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-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).