3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C20H25N3O4S2 — CID 17142700

IUPAC3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-13(2)23-29(25,26)18-10-8-16(9-11-18)21-20(28)22-19(24)15-6-5-7-17(12-15)27-14(3)4/h5-14,23H,1-4H3,(H2,21,22,24,28)
InChIKeyWKSOTCYCNUEFCY-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.29
Rot. Bonds7

About 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17142700) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17142700
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C20H25N3O4S2/c1-13(2)23-29(25,26)18-10-8-16(9-11-18)21-20(28)22-19(24)15-6-5-7-17(12-15)27-14(3)4/h5-14,23H,1-4H3,(H2,21,22,24,28)
InChIKeyWKSOTCYCNUEFCY-UHFFFAOYSA-N
XLogP3.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.29
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

3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
3-phenoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 8752814
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142671
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17160386
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17149996
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17142700) is 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1.
What is the InChIKey of 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WKSOTCYCNUEFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-13(2)23-29(25,26)18-10-8-16(9-11-18)21-20(28)22-19(24)15-6-5-7-17(12-15)27-14(3)4/h5-14,23H,1-4H3,(H2,21,22,24,28).
What are the key properties of 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17142700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).