4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide

C18H20FN3S — CID 17263413

IUPAC4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
SMILESFc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C18H20FN3S/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyIYGFDOYEKMDXGM-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.34
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide

4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 17263413) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID17263413
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
SMILESFc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C18H20FN3S/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyIYGFDOYEKMDXGM-UHFFFAOYSA-N
XLogP3.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide (CID 17263413) is 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide is Fc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IYGFDOYEKMDXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23).
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide?
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 329.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 17263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).