N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

C17H18F2N4S2 — CID 4835286

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C17H18F2N4S2/c18-16(19)25-14-6-4-13(5-7-14)21-17(24)23-11-9-22(10-12-23)15-3-1-2-8-20-15/h1-8,16H,9-12H2,(H,21,24)
InChIKeyZLPGMNPGZWWCLN-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.92
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 4835286) has the molecular formula C17H18F2N4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID4835286
Molecular FormulaC17H18F2N4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C17H18F2N4S2/c18-16(19)25-14-6-4-13(5-7-14)21-17(24)23-11-9-22(10-12-23)15-3-1-2-8-20-15/h1-8,16H,9-12H2,(H,21,24)
InChIKeyZLPGMNPGZWWCLN-UHFFFAOYSA-N
XLogP3.92
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 4835286) is N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is FC(F)Sc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is ZLPGMNPGZWWCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4S2/c18-16(19)25-14-6-4-13(5-7-14)21-17(24)23-11-9-22(10-12-23)15-3-1-2-8-20-15/h1-8,16H,9-12H2,(H,21,24).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 380.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 4835286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).