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

C22H28N2O3S — CID 17098395

IUPACN-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(OCC)c1
InChIInChI=1S/C22H28N2O3S/c1-3-5-6-9-15-27-20-14-8-7-13-19(20)21(25)24-22(28)23-17-11-10-12-18(16-17)26-4-2/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H2,23,24,25,28)
InChIKeyIXJFCDLSYCXOMX-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.17
Rot. Bonds10

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

N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 17098395) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID17098395
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(OCC)c1
InChIInChI=1S/C22H28N2O3S/c1-3-5-6-9-15-27-20-14-8-7-13-19(20)21(25)24-22(28)23-17-11-10-12-18(16-17)26-4-2/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H2,23,24,25,28)
InChIKeyIXJFCDLSYCXOMX-UHFFFAOYSA-N
XLogP5.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.17
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

2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide (CID 17098395) is N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(OCC)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is IXJFCDLSYCXOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-5-6-9-15-27-20-14-8-7-13-19(20)21(25)24-22(28)23-17-11-10-12-18(16-17)26-4-2/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H2,23,24,25,28).
What are the key properties of N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 400.54 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17098395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).