N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide

C23H20N4O4S2 — CID 3290881

IUPACN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C23H20N4O4S2/c1-27(2)33(29,30)18-12-10-15(11-13-18)21(28)26-23(32)24-17-7-5-6-16(14-17)22-25-19-8-3-4-9-20(19)31-22/h3-14H,1-2H3,(H2,24,26,28,32)
InChIKeyICJWXOZYGLQNKJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.87
Rot. Bonds5

About N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 3290881) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID3290881
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIInChI=1S/C23H20N4O4S2/c1-27(2)33(29,30)18-12-10-15(11-13-18)21(28)26-23(32)24-17-7-5-6-16(14-17)22-25-19-8-3-4-9-20(19)31-22/h3-14H,1-2H3,(H2,24,26,28,32)
InChIKeyICJWXOZYGLQNKJ-UHFFFAOYSA-N
XLogP3.87
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 41148596
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 23797022
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 1497035
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 3729194
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 7565654
4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 23879627
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363687
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 4172683
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide (CID 3290881) is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is ICJWXOZYGLQNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-27(2)33(29,30)18-12-10-15(11-13-18)21(28)26-23(32)24-17-7-5-6-16(14-17)22-25-19-8-3-4-9-20(19)31-22/h3-14H,1-2H3,(H2,24,26,28,32).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide?
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 480.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 3290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).