N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide

C26H26ClN3O3S — CID 2174562

IUPACN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,32)(H2,28,30,31,34)
InChIKeyHUPJQYGQLLLQOB-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.03
Rot. Bonds5

About N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide

N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide (PubChem CID 2174562) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
PubChem CID2174562
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,32)(H2,28,30,31,34)
InChIKeyHUPJQYGQLLLQOB-UHFFFAOYSA-N
XLogP6.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide 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 N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide (CID 2174562) is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is HUPJQYGQLLLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,32)(H2,28,30,31,34).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide?
N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 496.03 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 2174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).