N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide

C21H27N3O4S2 — CID 4960309

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c1
InChIInChI=1S/C21H27N3O4S2/c1-5-13-28-17-8-6-7-15(14-17)19(25)23-20(29)22-16-9-11-18(12-10-16)30(26,27)24-21(2,3)4/h6-12,14,24H,5,13H2,1-4H3,(H2,22,23,25,29)
InChIKeyNKGRWODLTUOSDB-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.68
Rot. Bonds7

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 4960309) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID4960309
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c1
InChIInChI=1S/C21H27N3O4S2/c1-5-13-28-17-8-6-7-15(14-17)19(25)23-20(29)22-16-9-11-18(12-10-16)30(26,27)24-21(2,3)4/h6-12,14,24H,5,13H2,1-4H3,(H2,22,23,25,29)
InChIKeyNKGRWODLTUOSDB-UHFFFAOYSA-N
XLogP3.68
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.68
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

4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-(2-phenoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4955321
3-(2-ethoxyethoxy)-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17139925
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide (CID 4960309) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is NKGRWODLTUOSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-5-13-28-17-8-6-7-15(14-17)19(25)23-20(29)22-16-9-11-18(12-10-16)30(26,27)24-21(2,3)4/h6-12,14,24H,5,13H2,1-4H3,(H2,22,23,25,29).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 449.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 4960309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).