N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide

C12H14F2N2OS2 — CID 8620460

IUPACN-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H14F2N2OS2/c13-11(14)19-10-3-1-9(2-4-10)15-12(18)16-5-7-17-8-6-16/h1-4,11H,5-8H2,(H,15,18)
InChIKeyDYUAGVXCPAGOEO-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.03
Rot. Bonds3

About N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide (PubChem CID 8620460) has the molecular formula C12H14F2N2OS2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
PubChem CID8620460
Molecular FormulaC12H14F2N2OS2
Molecular Weight304.39 g/mol
Exact Mass304.05
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C12H14F2N2OS2/c13-11(14)19-10-3-1-9(2-4-10)15-12(18)16-5-7-17-8-6-16/h1-4,11H,5-8H2,(H,15,18)
InChIKeyDYUAGVXCPAGOEO-UHFFFAOYSA-N
XLogP3.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.03
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

N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
N-phenylmorpholine-4-carbothioamide
CID 139054920
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
N-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylpropanamide
CID 136580272
2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 166188710
N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213695
N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
CID 43076626
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide (CID 8620460) is N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide is FC(F)Sc1ccc(NC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The InChIKey is DYUAGVXCPAGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS2/c13-11(14)19-10-3-1-9(2-4-10)15-12(18)16-5-7-17-8-6-16/h1-4,11H,5-8H2,(H,15,18).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.03, 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]morpholine-4-carbothioamide is sourced from PubChem (CID 8620460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).