N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C23H23N3O3S2 — CID 17177606

IUPACN-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16(2)17-8-10-18(11-9-17)22(27)25-23(30)24-19-12-14-21(15-13-19)31(28,29)26-20-6-4-3-5-7-20/h3-16,26H,1-2H3,(H2,24,25,27,30)
InChIKeyJRBBBDIDENIMHS-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.74
Rot. Bonds6

About N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17177606) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17177606
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N3O3S2/c1-16(2)17-8-10-18(11-9-17)22(27)25-23(30)24-19-12-14-21(15-13-19)31(28,29)26-20-6-4-3-5-7-20/h3-16,26H,1-2H3,(H2,24,25,27,30)
InChIKeyJRBBBDIDENIMHS-UHFFFAOYSA-N
XLogP4.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740

Frequently Asked Questions

What is the IUPAC name of N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17177606) is N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is JRBBBDIDENIMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-16(2)17-8-10-18(11-9-17)22(27)25-23(30)24-19-12-14-21(15-13-19)31(28,29)26-20-6-4-3-5-7-20/h3-16,26H,1-2H3,(H2,24,25,27,30).
What are the key properties of N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 453.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17177606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).