2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

C19H19Cl2N3O2S — CID 1324558

IUPAC2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c20-14-5-1-2-6-17(14)26-12-18(25)23-19(27)22-13-7-8-16(15(21)11-13)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12H2,(H2,22,23,25,27)
InChIKeyMIHZNKJAIBRWCM-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.49
Rot. Bonds5

About 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (PubChem CID 1324558) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
PubChem CID1324558
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c20-14-5-1-2-6-17(14)26-12-18(25)23-19(27)22-13-7-8-16(15(21)11-13)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12H2,(H2,22,23,25,27)
InChIKeyMIHZNKJAIBRWCM-UHFFFAOYSA-N
XLogP4.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 3910276
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 5089221
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
CID 5153630
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116227

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (CID 1324558) is 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The InChIKey is MIHZNKJAIBRWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c20-14-5-1-2-6-17(14)26-12-18(25)23-19(27)22-13-7-8-16(15(21)11-13)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10,12H2,(H2,22,23,25,27).
What are the key properties of 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide has a molecular weight of 424.35 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 1324558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).