N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C21H27N3O4S2 — CID 4952231

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-14(2)28-17-10-6-15(7-11-17)19(25)23-20(29)22-16-8-12-18(13-9-16)30(26,27)24-21(3,4)5/h6-14,24H,1-5H3,(H2,22,23,25,29)
InChIKeyKEVMPLOUFGDFON-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.68
Rot. Bonds6

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952231) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952231
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-14(2)28-17-10-6-15(7-11-17)19(25)23-20(29)22-16-8-12-18(13-9-16)30(26,27)24-21(3,4)5/h6-14,24H,1-5H3,(H2,22,23,25,29)
InChIKeyKEVMPLOUFGDFON-UHFFFAOYSA-N
XLogP3.68
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952258
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17133783
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952231) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is KEVMPLOUFGDFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-14(2)28-17-10-6-15(7-11-17)19(25)23-20(29)22-16-8-12-18(13-9-16)30(26,27)24-21(3,4)5/h6-14,24H,1-5H3,(H2,22,23,25,29).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 449.60 g/mol, XLogP of 3.68, 6 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]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).