N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide

C20H23ClN2O2S — CID 4942457

IUPACN-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)19(24)23-20(26)22-16-12-10-15(21)11-13-16/h5-6,8-13H,2-4,7,14H2,1H3,(H2,22,23,24,26)
InChIKeyUNVYYRNTGBIUDD-UHFFFAOYSA-N
MW390.94 g/mol
LogP5.43
Rot. Bonds8

About N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide

N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942457) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID4942457
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)19(24)23-20(26)22-16-12-10-15(21)11-13-16/h5-6,8-13H,2-4,7,14H2,1H3,(H2,22,23,24,26)
InChIKeyUNVYYRNTGBIUDD-UHFFFAOYSA-N
XLogP5.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide (CID 4942457) is N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is UNVYYRNTGBIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)19(24)23-20(26)22-16-12-10-15(21)11-13-16/h5-6,8-13H,2-4,7,14H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 390.94 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).