N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide

C16H24FN3S — CID 19574348

IUPACN-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3S/c1-3-13(2)18-16(21)20-9-7-19(8-10-20)12-14-5-4-6-15(17)11-14/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)
InChIKeyAIYASJMIUPXGTQ-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.62
Rot. Bonds4

About N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide

N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574348) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574348
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC NameN-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3S/c1-3-13(2)18-16(21)20-9-7-19(8-10-20)12-14-5-4-6-15(17)11-14/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21)
InChIKeyAIYASJMIUPXGTQ-UHFFFAOYSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.62
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-carbothioamide
CID 17263413
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854996
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]butan-1-amine
CID 63340356
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574372
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56900861
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19574348) is N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is AIYASJMIUPXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-3-13(2)18-16(21)20-9-7-19(8-10-20)12-14-5-4-6-15(17)11-14/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,18,21).
What are the key properties of N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 309.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).