N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide

C20H23N3O2S — CID 1013376

IUPACN-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyWOWJIWFCOPZFGV-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.07
Rot. Bonds3

About N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 1013376) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID1013376
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)
InChIKeyWOWJIWFCOPZFGV-UHFFFAOYSA-N
XLogP4.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide (CID 1013376) is N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide is CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is WOWJIWFCOPZFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 1013376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).