N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide

C20H25N3O4S2 — CID 1015567

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)23-29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-14-5-9-16(27-4)10-6-14/h5-12,23H,13H2,1-4H3,(H2,21,22,24,28)
InChIKeyNBVJIVWPYQSSJG-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.83
Rot. Bonds6

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1015567) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
PubChem CID1015567
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)23-29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-14-5-9-16(27-4)10-6-14/h5-12,23H,13H2,1-4H3,(H2,21,22,24,28)
InChIKeyNBVJIVWPYQSSJG-UHFFFAOYSA-N
XLogP2.83
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide (CID 1015567) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is NBVJIVWPYQSSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-20(2,3)23-29(25,26)17-11-7-15(8-12-17)21-19(28)22-18(24)13-14-5-9-16(27-4)10-6-14/h5-12,23H,13H2,1-4H3,(H2,21,22,24,28).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1015567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).