4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

C18H20FN3S — CID 2175797

IUPAC4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3S/c1-14-3-2-4-16(13-14)20-18(23)22-11-9-21(10-12-22)17-7-5-15(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyMLXRGROXFRMLOZ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.65
Rot. Bonds2

About 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 2175797) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID2175797
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20FN3S/c1-14-3-2-4-16(13-14)20-18(23)22-11-9-21(10-12-22)17-7-5-15(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyMLXRGROXFRMLOZ-UHFFFAOYSA-N
XLogP3.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.65
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-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23877991

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 2175797) is 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is MLXRGROXFRMLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c1-14-3-2-4-16(13-14)20-18(23)22-11-9-21(10-12-22)17-7-5-15(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 329.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2175797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).