1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

C22H18N4O3S3 — CID 25046100

IUPAC1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N4O3S3/c27-32(28,26-22-23-14-15-31-22)20-12-8-17(9-13-20)25-21(30)24-16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H,23,26)(H2,24,25,30)
InChIKeyVUKDJVAKLJLYOP-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.55
Rot. Bonds7

About 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 25046100) has the molecular formula C22H18N4O3S3 and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
PubChem CID25046100
Molecular FormulaC22H18N4O3S3
Molecular Weight482.61 g/mol
Exact Mass482.05
IUPAC Name1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N4O3S3/c27-32(28,26-22-23-14-15-31-22)20-12-8-17(9-13-20)25-21(30)24-16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H,23,26)(H2,24,25,30)
InChIKeyVUKDJVAKLJLYOP-UHFFFAOYSA-N
XLogP5.55
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-phenoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43908583
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4511693
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
2-(4-methoxyphenyl)-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048712
(2S)-2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 42561538
2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 19628436
3-pyridin-2-yloxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 90596616
2-piperidin-1-yl-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25046214
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (CID 25046100) is 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is VUKDJVAKLJLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S3/c27-32(28,26-22-23-14-15-31-22)20-12-8-17(9-13-20)25-21(30)24-16-6-10-19(11-7-16)29-18-4-2-1-3-5-18/h1-15H,(H,23,26)(H2,24,25,30).
What are the key properties of 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 482.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 25046100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).