N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide

C22H26N2O3S — CID 4942527

IUPACN-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C22H26N2O3S/c1-3-4-5-8-14-27-20-13-7-6-12-19(20)21(26)24-22(28)23-18-11-9-10-17(15-18)16(2)25/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyRMSRDFDROIXRNE-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.98
Rot. Bonds9

About N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide

N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942527) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID4942527
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C22H26N2O3S/c1-3-4-5-8-14-27-20-13-7-6-12-19(20)21(26)24-22(28)23-18-11-9-10-17(15-18)16(2)25/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyRMSRDFDROIXRNE-UHFFFAOYSA-N
XLogP4.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide (CID 4942527) is N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is RMSRDFDROIXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-4-5-8-14-27-20-13-7-6-12-19(20)21(26)24-22(28)23-18-11-9-10-17(15-18)16(2)25/h6-7,9-13,15H,3-5,8,14H2,1-2H3,(H2,23,24,26,28).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 398.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).