N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide

C21H17Cl2N3O3S2 — CID 4204410

IUPACN-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17Cl2N3O3S2/c1-12(29-17-9-4-13(22)11-16(17)23)19(27)26-21(30)25-15-7-5-14(6-8-15)24-20(28)18-3-2-10-31-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,30)
InChIKeyVGWWTESNBVRUHQ-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.59
Rot. Bonds6

About N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide

N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 4204410) has the molecular formula C21H17Cl2N3O3S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID4204410
Molecular FormulaC21H17Cl2N3O3S2
Molecular Weight494.43 g/mol
Exact Mass493.01
IUPAC NameN-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H17Cl2N3O3S2/c1-12(29-17-9-4-13(22)11-16(17)23)19(27)26-21(30)25-15-7-5-14(6-8-15)24-20(28)18-3-2-10-31-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,30)
InChIKeyVGWWTESNBVRUHQ-UHFFFAOYSA-N
XLogP5.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.59
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-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1342504
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
CID 4274390
2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 5194118
(2R)-N-[4-(carbamothioylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40652778
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
2-(2,4-dichlorophenoxy)-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]propanamide
CID 5194289
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide (CID 4204410) is N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is VGWWTESNBVRUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S2/c1-12(29-17-9-4-13(22)11-16(17)23)19(27)26-21(30)25-15-7-5-14(6-8-15)24-20(28)18-3-2-10-31-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4204410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).