[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C16H16FN3OS — CID 18167730

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3OS/c17-13-5-1-2-6-14(13)19-8-10-20(11-9-19)16(21)12-4-3-7-18-15(12)22/h1-7H,8-11H2,(H,18,22)
InChIKeyBRNLTGNABUKKFH-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.85
Rot. Bonds2

About [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 18167730) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID18167730
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3OS/c17-13-5-1-2-6-14(13)19-8-10-20(11-9-19)16(21)12-4-3-7-18-15(12)22/h1-7H,8-11H2,(H,18,22)
InChIKeyBRNLTGNABUKKFH-UHFFFAOYSA-N
XLogP2.85
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.85
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

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167836
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]-(2-methylphenyl)methanone
CID 1489210
N,N-dimethyl-4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazine-1-sulfonamide
CID 32505607

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 18167730) is [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is BRNLTGNABUKKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c17-13-5-1-2-6-14(13)19-8-10-20(11-9-19)16(21)12-4-3-7-18-15(12)22/h1-7H,8-11H2,(H,18,22).
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 18167730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).