4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C28H32N2O4S — CID 17131060

IUPAC4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-2-3-4-10-19-32-24-17-15-22(16-18-24)27(31)30-28(35)29-25-13-8-9-14-26(25)34-21-20-33-23-11-6-5-7-12-23/h5-9,11-18H,2-4,10,19-21H2,1H3,(H2,29,30,31,35)
InChIKeyLJTKADHNECWPKP-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.23
Rot. Bonds13

About 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17131060) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17131060
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C28H32N2O4S/c1-2-3-4-10-19-32-24-17-15-22(16-18-24)27(31)30-28(35)29-25-13-8-9-14-26(25)34-21-20-33-23-11-6-5-7-12-23/h5-9,11-18H,2-4,10,19-21H2,1H3,(H2,29,30,31,35)
InChIKeyLJTKADHNECWPKP-UHFFFAOYSA-N
XLogP6.23
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
4-(2-methoxyethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131623
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188363
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17131060) is 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is LJTKADHNECWPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-2-3-4-10-19-32-24-17-15-22(16-18-24)27(31)30-28(35)29-25-13-8-9-14-26(25)34-21-20-33-23-11-6-5-7-12-23/h5-9,11-18H,2-4,10,19-21H2,1H3,(H2,29,30,31,35).
What are the key properties of 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 492.64 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17131060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).