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

C12H14F3N3OS — CID 47140710

IUPAC(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)11(19)9-2-1-3-16-10(9)20/h1-3H,4-8H2,(H,16,20)
InChIKeyPUWOMCDDAZSZCH-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.06
Rot. Bonds2

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

(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 47140710) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID47140710
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H14F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)11(19)9-2-1-3-16-10(9)20/h1-3H,4-8H2,(H,16,20)
InChIKeyPUWOMCDDAZSZCH-UHFFFAOYSA-N
XLogP2.06
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.06
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

3-[2-Oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propanethioamide
CID 2746181
2-sulfanylidene-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
CID 18167685
1-(2,2-Difluoroethyl)-2-oxopyridine-3-carbothioamide
CID 107017662
1-(3-Fluoropropyl)-2-oxopyridine-3-carbothioamide
CID 107017739
2-Oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carbothioamide
CID 107017754
2-Oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carbothioamide
CID 107017756
2-Oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbothioamide
CID 107017769
1-(2-Fluoroethyl)-2-oxopyridine-3-carbothioamide
CID 107017841
2-(3-carbamothioyl-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 107017921
cyclopropyl-[4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 32469691
N,N-Diethyl-1,2-dihydro-2-thioxo-3-pyridinecarboxamide
CID 19808177
N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 47140710) is (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1ccc[nH]c1=S)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is PUWOMCDDAZSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c13-12(14,15)8-17-4-6-18(7-5-17)11(19)9-2-1-3-16-10(9)20/h1-3H,4-8H2,(H,16,20).
What are the key properties of (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 305.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1H-pyridin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47140710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).