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

C21H27N3O4S2 — CID 4952219

IUPACN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-5-24(6-2)30(26,27)19-13-9-17(10-14-19)22-21(29)23-20(25)16-7-11-18(12-8-16)28-15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,29)
InChIKeyQWTQHARDHAGIET-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.63
Rot. Bonds8

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

N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952219) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952219
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O4S2/c1-5-24(6-2)30(26,27)19-13-9-17(10-14-19)22-21(29)23-20(25)16-7-11-18(12-8-16)28-15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,29)
InChIKeyQWTQHARDHAGIET-UHFFFAOYSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952258
4-butan-2-yloxy-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141588
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952219) is N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is QWTQHARDHAGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-5-24(6-2)30(26,27)19-13-9-17(10-14-19)22-21(29)23-20(25)16-7-11-18(12-8-16)28-15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,29).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 449.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).