2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide

C18H17ClFN3OS — CID 3775854

IUPAC2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C18H17ClFN3OS/c19-16-4-2-1-3-15(16)17(24)21-18(25)23-11-9-22(10-12-23)14-7-5-13(20)6-8-14/h1-8H,9-12H2,(H,21,24,25)
InChIKeyIUXQXEKLGACAHD-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.32
Rot. Bonds2

About 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide

2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 3775854) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID3775854
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC Name2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C18H17ClFN3OS/c19-16-4-2-1-3-15(16)17(24)21-18(25)23-11-9-22(10-12-23)14-7-5-13(20)6-8-14/h1-8H,9-12H2,(H,21,24,25)
InChIKeyIUXQXEKLGACAHD-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
2-chloro-N-[2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111165221
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
4-(4-fluorophenyl)-N-(2,4,6-trichlorophenyl)piperazine-1-carboxamide
CID 4985902

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide (CID 3775854) is 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is IUXQXEKLGACAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c19-16-4-2-1-3-15(16)17(24)21-18(25)23-11-9-22(10-12-23)14-7-5-13(20)6-8-14/h1-8H,9-12H2,(H,21,24,25).
What are the key properties of 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide?
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 377.87 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3775854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).