4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide

C25H26N2O4S — CID 17097060

IUPAC4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-2-15-29-23-10-6-7-20(18-23)26-25(32)27-24(28)19-11-13-22(14-12-19)31-17-16-30-21-8-4-3-5-9-21/h3-14,18H,2,15-17H2,1H3,(H2,26,27,28,32)
InChIKeyDEBVWOQWPBEAGN-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.06
Rot. Bonds10

About 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide

4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide (PubChem CID 17097060) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
PubChem CID17097060
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-2-15-29-23-10-6-7-20(18-23)26-25(32)27-24(28)19-11-13-22(14-12-19)31-17-16-30-21-8-4-3-5-9-21/h3-14,18H,2,15-17H2,1H3,(H2,26,27,28,32)
InChIKeyDEBVWOQWPBEAGN-UHFFFAOYSA-N
XLogP5.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.06
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-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[3-(2-phenoxyethoxy)phenyl]-4-propoxybenzamide
CID 17123567
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide (CID 17097060) is 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide is CCCOc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide?
The InChIKey is DEBVWOQWPBEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-15-29-23-10-6-7-20(18-23)26-25(32)27-24(28)19-11-13-22(14-12-19)31-17-16-30-21-8-4-3-5-9-21/h3-14,18H,2,15-17H2,1H3,(H2,26,27,28,32).
What are the key properties of 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide?
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide has a molecular weight of 450.56 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17097060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).