2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide

C19H18N4O5S3 — CID 5171518

IUPAC2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C19H18N4O5S3/c1-27-14-4-6-15(7-5-14)28-12-17(24)22-18(29)21-13-2-8-16(9-3-13)31(25,26)23-19-20-10-11-30-19/h2-11H,12H2,1H3,(H,20,23)(H2,21,22,24,29)
InChIKeyJIEBVPKUOCRNNB-UHFFFAOYSA-N
MW478.58 g/mol
LogP2.84
Rot. Bonds8

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

2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide (PubChem CID 5171518) has the molecular formula C19H18N4O5S3 and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
PubChem CID5171518
Molecular FormulaC19H18N4O5S3
Molecular Weight478.58 g/mol
Exact Mass478.04
IUPAC Name2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C19H18N4O5S3/c1-27-14-4-6-15(7-5-14)28-12-17(24)22-18(29)21-13-2-8-16(9-3-13)31(25,26)23-19-20-10-11-30-19/h2-11H,12H2,1H3,(H,20,23)(H2,21,22,24,29)
InChIKeyJIEBVPKUOCRNNB-UHFFFAOYSA-N
XLogP2.84
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
2-(4-methoxyphenyl)-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048712
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
4-(4-methoxyphenyl)-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 108796477
2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4511693
4-(3-methylbutoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4949071
1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25046100
2-(4-bromophenoxy)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3344248
2-(3-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2135518
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 93486819
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide (CID 5171518) is 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide is COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
The InChIKey is JIEBVPKUOCRNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S3/c1-27-14-4-6-15(7-5-14)28-12-17(24)22-18(29)21-13-2-8-16(9-3-13)31(25,26)23-19-20-10-11-30-19/h2-11H,12H2,1H3,(H,20,23)(H2,21,22,24,29).
What are the key properties of 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide?
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide has a molecular weight of 478.58 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 5171518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).