N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide

C20H20F3N3OS2 — CID 43076626

IUPACN-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1)c1ccccc1F
InChIInChI=1S/C20H20F3N3OS2/c21-17-4-2-1-3-16(17)18(27)24-14-9-11-26(12-10-14)20(28)25-13-5-7-15(8-6-13)29-19(22)23/h1-8,14,19H,9-12H2,(H,24,27)(H,25,28)
InChIKeyNYHSWNIBCFKXBW-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.73
Rot. Bonds5

About N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide

N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 43076626) has the molecular formula C20H20F3N3OS2 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID43076626
Molecular FormulaC20H20F3N3OS2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC NameN-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1)c1ccccc1F
InChIInChI=1S/C20H20F3N3OS2/c21-17-4-2-1-3-16(17)18(27)24-14-9-11-26(12-10-14)20(28)25-13-5-7-15(8-6-13)29-19(22)23/h1-8,14,19H,9-12H2,(H,24,27)(H,25,28)
InChIKeyNYHSWNIBCFKXBW-UHFFFAOYSA-N
XLogP4.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide (CID 43076626) is N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide is O=C(NC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1)c1ccccc1F.
What is the InChIKey of N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is NYHSWNIBCFKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS2/c21-17-4-2-1-3-16(17)18(27)24-14-9-11-26(12-10-14)20(28)25-13-5-7-15(8-6-13)29-19(22)23/h1-8,14,19H,9-12H2,(H,24,27)(H,25,28).
What are the key properties of N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide?
N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 439.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 43076626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).