4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

C24H26N4O4S2 — CID 42993002

IUPAC4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-4-32-21-14-12-18(13-15-21)25-23(29)17-8-10-19(11-9-17)26-24(33)27-20-6-5-7-22(16-20)34(30,31)28(2)3/h5-16H,4H2,1-3H3,(H,25,29)(H2,26,27,33)
InChIKeySHBWIAFPYHYPGE-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.40
Rot. Bonds8

About 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide

4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 42993002) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
PubChem CID42993002
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=S)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-4-32-21-14-12-18(13-15-21)25-23(29)17-8-10-19(11-9-17)26-24(33)27-20-6-5-7-22(16-20)34(30,31)28(2)3/h5-16H,4H2,1-3H3,(H,25,29)(H2,26,27,33)
InChIKeySHBWIAFPYHYPGE-UHFFFAOYSA-N
XLogP4.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.40
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

N-[4-(dimethylsulfamoyl)phenyl]-4-ethoxybenzamide
CID 2672905
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-ethoxybenzamide
CID 3635933
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
4-(cyclopropanecarbonylamino)-N-[3-(dimethylsulfamoyl)phenyl]benzamide
CID 26289281
3-ethoxy-N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]benzamide
CID 154762615
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
4-acetamido-N-[3-(diethylsulfamoyl)phenyl]benzamide
CID 7760016
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
N-[4-(dimethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 2520365
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide (CID 42993002) is 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=S)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1.
What is the InChIKey of 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is SHBWIAFPYHYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-4-32-21-14-12-18(13-15-21)25-23(29)17-8-10-19(11-9-17)26-24(33)27-20-6-5-7-22(16-20)34(30,31)28(2)3/h5-16H,4H2,1-3H3,(H,25,29)(H2,26,27,33).
What are the key properties of 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide?
4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 498.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 42993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).