N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide

C13H19N3O3S2 — CID 2221969

IUPACN-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H19N3O3S2/c1-4-12(17)15-13(20)14-10-5-7-11(8-6-10)21(18,19)16-9(2)3/h5-9,16H,4H2,1-3H3,(H2,14,15,17,20)
InChIKeyXMKOXEQKVLSADN-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.60
Rot. Bonds5

About N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide

N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide (PubChem CID 2221969) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
PubChem CID2221969
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC NameN-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C13H19N3O3S2/c1-4-12(17)15-13(20)14-10-5-7-11(8-6-10)21(18,19)16-9(2)3/h5-9,16H,4H2,1-3H3,(H2,14,15,17,20)
InChIKeyXMKOXEQKVLSADN-UHFFFAOYSA-N
XLogP1.60
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.60
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-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
2-methoxyethyl 4-oxo-4-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioylamino]butanoate
CID 17338866
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17160323
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4924713
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 61259711
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(propylamino)acetamide
CID 60687796
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
2,2-dimethyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 58611685

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide (CID 2221969) is N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The InChIKey is XMKOXEQKVLSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-4-12(17)15-13(20)14-10-5-7-11(8-6-10)21(18,19)16-9(2)3/h5-9,16H,4H2,1-3H3,(H2,14,15,17,20).
What are the key properties of N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide has a molecular weight of 329.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 2221969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).