1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C14H19F2N3OS — CID 2987756

IUPAC1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C14H19F2N3OS/c15-11-8-12(16)10-13(9-11)18-14(21)17-2-1-3-19-4-6-20-7-5-19/h8-10H,1-7H2,(H2,17,18,21)
InChIKeyLTKBUDCRYXMJJF-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.97
Rot. Bonds5

About 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2987756) has the molecular formula C14H19F2N3OS and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2987756
Molecular FormulaC14H19F2N3OS
Molecular Weight315.39 g/mol
Exact Mass315.12
IUPAC Name1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C14H19F2N3OS/c15-11-8-12(16)10-13(9-11)18-14(21)17-2-1-3-19-4-6-20-7-5-19/h8-10H,1-7H2,(H2,17,18,21)
InChIKeyLTKBUDCRYXMJJF-UHFFFAOYSA-N
XLogP1.97
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2987756) is 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea is Fc1cc(F)cc(NC(=S)NCCCN2CCOCC2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is LTKBUDCRYXMJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3OS/c15-11-8-12(16)10-13(9-11)18-14(21)17-2-1-3-19-4-6-20-7-5-19/h8-10H,1-7H2,(H2,17,18,21).
What are the key properties of 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 315.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2987756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).