N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide

C14H18F2N2OS2 — CID 4084703

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1
InChIInChI=1S/C14H18F2N2OS2/c1-9-7-18(8-10(2)19-9)14(20)17-11-3-5-12(6-4-11)21-13(15)16/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,20)
InChIKeyFJFUVQACQAPOBV-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.81
Rot. Bonds3

About N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide (PubChem CID 4084703) has the molecular formula C14H18F2N2OS2 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
PubChem CID4084703
Molecular FormulaC14H18F2N2OS2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1
InChIInChI=1S/C14H18F2N2OS2/c1-9-7-18(8-10(2)19-9)14(20)17-11-3-5-12(6-4-11)21-13(15)16/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,20)
InChIKeyFJFUVQACQAPOBV-UHFFFAOYSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.81
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

1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 3913511
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
CID 2478497
1-(3-Methylsulfanylpropyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 2565406
N-(3-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2927710
4-Morpholinecarbothioamide, 2,6-dimethyl-N-phenyl-
CID 2927976
2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 2957128

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide (CID 4084703) is N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide is CC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide?
The InChIKey is FJFUVQACQAPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS2/c1-9-7-18(8-10(2)19-9)14(20)17-11-3-5-12(6-4-11)21-13(15)16/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,20).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide has a molecular weight of 332.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide is sourced from PubChem (CID 4084703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).