1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea

C13H16F3N3OS — CID 2387848

IUPAC1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C13H16F3N3OS/c14-9-1-2-10(12(16)11(9)15)18-13(21)17-3-4-19-5-7-20-8-6-19/h1-2H,3-8H2,(H2,17,18,21)
InChIKeyHYEZSWDGFXQHLL-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.72
Rot. Bonds4

About 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea

1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 2387848) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID2387848
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCN2CCOCC2)c(F)c1F
InChIInChI=1S/C13H16F3N3OS/c14-9-1-2-10(12(16)11(9)15)18-13(21)17-3-4-19-5-7-20-8-6-19/h1-2H,3-8H2,(H2,17,18,21)
InChIKeyHYEZSWDGFXQHLL-UHFFFAOYSA-N
XLogP1.72
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Morpholinecarboxamide, N-(4-fluorophenyl)-
CID 100827
N'-(2-(Morpholin-4-yl)ethyl)-N-phenylcarbamimidothioic acid
CID 722642
N-phenylmorpholine-4-carbothioamide
CID 668271
N-(4-chlorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 841905
Thiourea, N-(2-(ethenyloxy)ethyl)-N'-phenyl-
CID 3067952
N-(2-methylphenyl)morpholine-4-carbothioamide
CID 700015
N-(4-chloro-2-fluorophenyl)-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 714364
2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
1-[2-(Dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea
CID 2452882
N-(2-fluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2930103
N-(4-fluorophenyl)-N'-[3-(4-propyl-1-piperazinyl)propyl]thiourea
CID 2960629
4-[2-(2-hydroxyethoxy)ethyl]-N-phenylpiperazine-1-carbothioamide
CID 3119956

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea (CID 2387848) is 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea is Fc1ccc(NC(=S)NCCN2CCOCC2)c(F)c1F.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is HYEZSWDGFXQHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c14-9-1-2-10(12(16)11(9)15)18-13(21)17-3-4-19-5-7-20-8-6-19/h1-2H,3-8H2,(H2,17,18,21).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea?
1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 319.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 2387848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).