1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea

C12H15F2N3OS2 — CID 2372127

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea
SMILESFC(F)Sc1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C12H15F2N3OS2/c13-11(14)20-10-3-1-9(2-4-10)15-12(19)16-17-5-7-18-8-6-17/h1-4,11H,5-8H2,(H2,15,16,19)
InChIKeyDIIFMFUCEXCCLR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.53
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea (PubChem CID 2372127) has the molecular formula C12H15F2N3OS2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea
PubChem CID2372127
Molecular FormulaC12H15F2N3OS2
Molecular Weight319.40 g/mol
Exact Mass319.06
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea
SMILESFC(F)Sc1ccc(NC(=S)NN2CCOCC2)cc1
InChIInChI=1S/C12H15F2N3OS2/c13-11(14)20-10-3-1-9(2-4-10)15-12(19)16-17-5-7-18-8-6-17/h1-4,11H,5-8H2,(H2,15,16,19)
InChIKeyDIIFMFUCEXCCLR-UHFFFAOYSA-N
XLogP2.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
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]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
1-(3,5-Difluorophenyl)-3-morpholin-4-ylthiourea
CID 2991484
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
1-(2,4-Difluorophenyl)-3-morpholin-4-ylthiourea
CID 970928
1-[4-(Difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea
CID 2372159
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 2380486
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-methylpiperazin-1-yl)thiourea
CID 2421116
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 4854328
1-[2-Fluoro-4-(trifluoromethylthio)phenyl]-1-methyl-3-morpholinourea
CID 57775436
1-Morpholin-4-yl-3-phenylthiourea
CID 1955381
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373267
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea (CID 2372127) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea is FC(F)Sc1ccc(NC(=S)NN2CCOCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea?
The InChIKey is DIIFMFUCEXCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3OS2/c13-11(14)20-10-3-1-9(2-4-10)15-12(19)16-17-5-7-18-8-6-17/h1-4,11H,5-8H2,(H2,15,16,19).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea has a molecular weight of 319.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea is sourced from PubChem (CID 2372127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).