3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C19H18N4O4S3 — CID 4957664

IUPAC3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIInChI=1S/C19H18N4O4S3/c1-2-27-15-5-3-4-13(12-15)17(24)22-18(28)21-14-6-8-16(9-7-14)30(25,26)23-19-20-10-11-29-19/h3-12H,2H2,1H3,(H,20,23)(H2,21,22,24,28)
InChIKeyROEQYENUMIWWDH-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.47
Rot. Bonds7

About 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4957664) has the molecular formula C19H18N4O4S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4957664
Molecular FormulaC19H18N4O4S3
Molecular Weight462.58 g/mol
Exact Mass462.05
IUPAC Name3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIInChI=1S/C19H18N4O4S3/c1-2-27-15-5-3-4-13(12-15)17(24)22-18(28)21-14-6-8-16(9-7-14)30(25,26)23-19-20-10-11-29-19/h3-12H,2H2,1H3,(H,20,23)(H2,21,22,24,28)
InChIKeyROEQYENUMIWWDH-UHFFFAOYSA-N
XLogP3.47
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957701
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
3-pyridin-2-yloxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 90596616
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4957664) is 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1.
What is the InChIKey of 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ROEQYENUMIWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S3/c1-2-27-15-5-3-4-13(12-15)17(24)22-18(28)21-14-6-8-16(9-7-14)30(25,26)23-19-20-10-11-29-19/h3-12H,2H2,1H3,(H,20,23)(H2,21,22,24,28).
What are the key properties of 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 462.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4957664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).