N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide

C15H22FN3S — CID 23905679

IUPACN-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C15H22FN3S/c1-3-12(2)17-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)16/h4-7,12H,3,8-11H2,1-2H3,(H,17,20)
InChIKeyHPKYDXYGHYATKL-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.62
Rot. Bonds3

About N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide

N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 23905679) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID23905679
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC NameN-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C15H22FN3S/c1-3-12(2)17-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)16/h4-7,12H,3,8-11H2,1-2H3,(H,17,20)
InChIKeyHPKYDXYGHYATKL-UHFFFAOYSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
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-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
N-butan-2-yl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109102347
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379
4-(2-chlorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 8626833
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(2R)-heptan-2-yl]acetamide
CID 7328579
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297335
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
N-butan-2-yl-6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine-4-carboxamide
CID 109362561

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide (CID 23905679) is N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide is CCC(C)NC(=S)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is HPKYDXYGHYATKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-3-12(2)17-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)16/h4-7,12H,3,8-11H2,1-2H3,(H,17,20).
What are the key properties of N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide?
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 295.43 g/mol, XLogP of 2.62, 3 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-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23905679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).