N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C21H27N3O6S2 — CID 5178536

IUPACN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-6-24(7-2)32(26,27)16-10-8-15(9-11-16)22-21(31)23-20(25)14-12-17(28-3)19(30-5)18(13-14)29-4/h8-13H,6-7H2,1-5H3,(H2,22,23,25,31)
InChIKeyCHIFIQCGFRUIKX-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.87
Rot. Bonds9

About N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 5178536) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID5178536
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27N3O6S2/c1-6-24(7-2)32(26,27)16-10-8-15(9-11-16)22-21(31)23-20(25)14-12-17(28-3)19(30-5)18(13-14)29-4/h8-13H,6-7H2,1-5H3,(H2,22,23,25,31)
InChIKeyCHIFIQCGFRUIKX-UHFFFAOYSA-N
XLogP2.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 2913924
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[4-(diethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 3586249
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-methylbenzamide
CID 100701493
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 5178536) is N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is CHIFIQCGFRUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-6-24(7-2)32(26,27)16-10-8-15(9-11-16)22-21(31)23-20(25)14-12-17(28-3)19(30-5)18(13-14)29-4/h8-13H,6-7H2,1-5H3,(H2,22,23,25,31).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 481.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5178536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).