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

C19H19Cl2N3OS — CID 3933868

IUPAC2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C19H19Cl2N3OS/c20-14-8-6-13(7-9-14)12-17(25)23-19(26)22-16-5-3-4-15(21)18(16)24-10-1-2-11-24/h3-9H,1-2,10-12H2,(H2,22,23,25,26)
InChIKeyYHEUUGLHLDYWLF-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.65
Rot. Bonds4

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

2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (PubChem CID 3933868) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
PubChem CID3933868
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIInChI=1S/C19H19Cl2N3OS/c20-14-8-6-13(7-9-14)12-17(25)23-19(26)22-16-5-3-4-15(21)18(16)24-10-1-2-11-24/h3-9H,1-2,10-12H2,(H2,22,23,25,26)
InChIKeyYHEUUGLHLDYWLF-UHFFFAOYSA-N
XLogP4.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3483865
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-(3-chloro-2-pyrrolidin-1-ylphenyl)propanamide
CID 4308425
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-(3-chloro-2-piperidin-1-ylphenyl)propanamide
CID 4297017
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4023040
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (CID 3933868) is 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(Cl)c1N1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The InChIKey is YHEUUGLHLDYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c20-14-8-6-13(7-9-14)12-17(25)23-19(26)22-16-5-3-4-15(21)18(16)24-10-1-2-11-24/h3-9H,1-2,10-12H2,(H2,22,23,25,26).
What are the key properties of 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide has a molecular weight of 408.35 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3933868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).