2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide

C19H16Cl2N4O4S3 — CID 5194118

IUPAC2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H16Cl2N4O4S3/c1-11(29-16-7-2-12(20)10-15(16)21)17(26)24-18(30)23-13-3-5-14(6-4-13)32(27,28)25-19-22-8-9-31-19/h2-11H,1H3,(H,22,25)(H2,23,24,26,30)
InChIKeyJZHPWUXHCUKPBW-UHFFFAOYSA-N
MW531.47 g/mol
LogP4.53
Rot. Bonds7

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

2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide (PubChem CID 5194118) has the molecular formula C19H16Cl2N4O4S3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
PubChem CID5194118
Molecular FormulaC19H16Cl2N4O4S3
Molecular Weight531.47 g/mol
Exact Mass529.97
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C19H16Cl2N4O4S3/c1-11(29-16-7-2-12(20)10-15(16)21)17(26)24-18(30)23-13-3-5-14(6-4-13)32(27,28)25-19-22-8-9-31-19/h2-11H,1H3,(H,22,25)(H2,23,24,26,30)
InChIKeyJZHPWUXHCUKPBW-UHFFFAOYSA-N
XLogP4.53
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.53
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

2-(2,4-dichlorophenoxy)-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]propanamide
CID 5194289
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
2-(2-tert-butylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53266512
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 98054838
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 40964488
2-(3-methyl-4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53266898
2-(4-tert-butylphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide;2-(2-chloro-4-methylphenoxy)-N-[[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]carbamothioyl]acetamide;2-(2-chloro-4-methylphenoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide;2-(2-chloro-4-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]propanamide;2-(2-chloro-4-methylphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide;N-[[4-[(3,5-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 158088036
2-(4-ethoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53267177

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide (CID 5194118) is 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
The InChIKey is JZHPWUXHCUKPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4S3/c1-11(29-16-7-2-12(20)10-15(16)21)17(26)24-18(30)23-13-3-5-14(6-4-13)32(27,28)25-19-22-8-9-31-19/h2-11H,1H3,(H,22,25)(H2,23,24,26,30).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide has a molecular weight of 531.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 5194118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).