N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide

C14H19N3O4S2 — CID 17161298

IUPACN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C14H19N3O4S2/c1-10(18)16-14(22)17-11-4-6-13(7-5-11)23(19,20)15-9-12-3-2-8-21-12/h4-7,12,15H,2-3,8-9H2,1H3,(H2,16,17,18,22)
InChIKeyDWGZGLGIEBQMCW-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.98
Rot. Bonds5

About N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide (PubChem CID 17161298) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
PubChem CID17161298
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C14H19N3O4S2/c1-10(18)16-14(22)17-11-4-6-13(7-5-11)23(19,20)15-9-12-3-2-8-21-12/h4-7,12,15H,2-3,8-9H2,1H3,(H2,16,17,18,22)
InChIKeyDWGZGLGIEBQMCW-UHFFFAOYSA-N
XLogP0.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.98
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-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide (CID 17161298) is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide?
The InChIKey is DWGZGLGIEBQMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-10(18)16-14(22)17-11-4-6-13(7-5-11)23(19,20)15-9-12-3-2-8-21-12/h4-7,12,15H,2-3,8-9H2,1H3,(H2,16,17,18,22).
What are the key properties of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide?
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 17161298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).