1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide

C19H27F2N3OS2 — CID 43076499

IUPAC1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C19H27F2N3OS2/c1-2-3-4-11-22-17(25)14-9-12-24(13-10-14)19(26)23-15-5-7-16(8-6-15)27-18(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyKXFKIAAHRXYMCS-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.72
Rot. Bonds8

About 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide

1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 43076499) has the molecular formula C19H27F2N3OS2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
PubChem CID43076499
Molecular FormulaC19H27F2N3OS2
Molecular Weight415.58 g/mol
Exact Mass415.16
IUPAC Name1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C19H27F2N3OS2/c1-2-3-4-11-22-17(25)14-9-12-24(13-10-14)19(26)23-15-5-7-16(8-6-15)27-18(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyKXFKIAAHRXYMCS-UHFFFAOYSA-N
XLogP4.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076522
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076515
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
CID 55692297
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621
N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
CID 43076626
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20973005
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide (CID 43076499) is 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is KXFKIAAHRXYMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3OS2/c1-2-3-4-11-22-17(25)14-9-12-24(13-10-14)19(26)23-15-5-7-16(8-6-15)27-18(20)21/h5-8,14,18H,2-4,9-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 43076499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).