4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide

C26H29N3O4S2 — CID 17141479

IUPAC4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29N3O4S2/c1-3-19(2)33-23-13-9-21(10-14-23)25(30)29-26(34)28-22-11-15-24(16-12-22)35(31,32)27-18-17-20-7-5-4-6-8-20/h4-16,19,27H,3,17-18H2,1-2H3,(H2,28,29,30,34)
InChIKeyAHUJAMJHZKJHCY-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.51
Rot. Bonds10

About 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17141479) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17141479
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H29N3O4S2/c1-3-19(2)33-23-13-9-21(10-14-23)25(30)29-26(34)28-22-11-15-24(16-12-22)35(31,32)27-18-17-20-7-5-4-6-8-20/h4-16,19,27H,3,17-18H2,1-2H3,(H2,28,29,30,34)
InChIKeyAHUJAMJHZKJHCY-UHFFFAOYSA-N
XLogP4.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
4-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191610
3-butan-2-yloxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17149684
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
4-ethoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 3601253
4-butan-2-yloxy-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141588
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17141479) is 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is AHUJAMJHZKJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-3-19(2)33-23-13-9-21(10-14-23)25(30)29-26(34)28-22-11-15-24(16-12-22)35(31,32)27-18-17-20-7-5-4-6-8-20/h4-16,19,27H,3,17-18H2,1-2H3,(H2,28,29,30,34).
What are the key properties of 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).