N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide

C17H16ClN3OS — CID 5369678

IUPACN-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCCN1
InChIInChI=1S/C17H16ClN3OS/c18-13-7-8-15(20-17(23)21-10-4-9-19-21)14(11-13)16(22)12-5-2-1-3-6-12/h1-3,5-8,11,19H,4,9-10H2,(H,20,23)
InChIKeyVLHYLPGYYZLSAH-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.48
Rot. Bonds3

About N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide

N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide (PubChem CID 5369678) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide
PubChem CID5369678
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC NameN-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCCN1
InChIInChI=1S/C17H16ClN3OS/c18-13-7-8-15(20-17(23)21-10-4-9-19-21)14(11-13)16(22)12-5-2-1-3-6-12/h1-3,5-8,11,19H,4,9-10H2,(H,20,23)
InChIKeyVLHYLPGYYZLSAH-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 3039234
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-iodobenzamide
CID 2295317
N-(2-benzoyl-4-methylphenyl)-2,5-dichlorobenzamide
CID 23879994
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-chlorophenyl)-4-morpholin-4-ylbenzamide
CID 21367719
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpyrrolidine-2-carboxamide
CID 134400651
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-(2-benzoyl-4-chlorophenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 100774842
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide (CID 5369678) is N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide is O=C(c1ccccc1)c1cc(Cl)ccc1NC(=S)N1CCCN1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide?
The InChIKey is VLHYLPGYYZLSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-13-7-8-15(20-17(23)21-10-4-9-19-21)14(11-13)16(22)12-5-2-1-3-6-12/h1-3,5-8,11,19H,4,9-10H2,(H,20,23).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide?
N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide has a molecular weight of 345.86 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 5369678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).