2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide

C19H17F2N3OS2 — CID 166188710

IUPAC2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
SMILESN#Cc1cccc(C2CN(C(=S)Nc3ccc(SC(F)F)cc3)CCO2)c1
InChIInChI=1S/C19H17F2N3OS2/c20-18(21)27-16-6-4-15(5-7-16)23-19(26)24-8-9-25-17(12-24)14-3-1-2-13(10-14)11-22/h1-7,10,17-18H,8-9,12H2,(H,23,26)
InChIKeyJVZLDOFXFJEXLP-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.64
Rot. Bonds4

About 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide

2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide (PubChem CID 166188710) has the molecular formula C19H17F2N3OS2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
PubChem CID166188710
Molecular FormulaC19H17F2N3OS2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
SMILESN#Cc1cccc(C2CN(C(=S)Nc3ccc(SC(F)F)cc3)CCO2)c1
InChIInChI=1S/C19H17F2N3OS2/c20-18(21)27-16-6-4-15(5-7-16)23-19(26)24-8-9-25-17(12-24)14-3-1-2-13(10-14)11-22/h1-7,10,17-18H,8-9,12H2,(H,23,26)
InChIKeyJVZLDOFXFJEXLP-UHFFFAOYSA-N
XLogP4.64
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
3-[(2R)-4-(1-prop-2-enylcyclobutanecarbonyl)morpholin-2-yl]benzonitrile
CID 124887188
(2R)-N-(5-cyano-2-methylphenyl)-2-(3-fluorophenyl)morpholine-4-carboxamide
CID 95183668
(2R)-N-[(3-cyanophenyl)methyl]-2-(3-hydroxyphenyl)morpholine-4-carboxamide
CID 129393763
3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile
CID 124888664
N-(3-cyanophenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 55565458
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43229244
2-cyano-N-phenylmorpholine-4-carbothioamide
CID 115616233

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The IUPAC name of 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide (CID 166188710) is 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide is N#Cc1cccc(C2CN(C(=S)Nc3ccc(SC(F)F)cc3)CCO2)c1.
What is the InChIKey of 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
The InChIKey is JVZLDOFXFJEXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS2/c20-18(21)27-16-6-4-15(5-7-16)23-19(26)24-8-9-25-17(12-24)14-3-1-2-13(10-14)11-22/h1-7,10,17-18H,8-9,12H2,(H,23,26).
What are the key properties of 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide?
2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide has a molecular weight of 405.50 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide is sourced from PubChem (CID 166188710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).