[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea

C15H17FN6O2S — CID 168535525

IUPAC[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1
InChIInChI=1S/C15H17FN6O2S/c16-12-2-1-10(8-18-20-15(17)25)7-11(12)14-19-13(24-21-14)9-22-3-5-23-6-4-22/h1-2,7-8H,3-6,9H2,(H3,17,20,25)
InChIKeyXYWNTUNGUUAFBQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP0.88
Rot. Bonds5

About [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea

[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 168535525) has the molecular formula C15H17FN6O2S and a molecular weight of 364.41 g/mol. Its IUPAC name is [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID168535525
Molecular FormulaC15H17FN6O2S
Molecular Weight364.41 g/mol
Exact Mass364.11
IUPAC Name[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1
InChIInChI=1S/C15H17FN6O2S/c16-12-2-1-10(8-18-20-15(17)25)7-11(12)14-19-13(24-21-14)9-22-3-5-23-6-4-22/h1-2,7-8H,3-6,9H2,(H3,17,20,25)
InChIKeyXYWNTUNGUUAFBQ-UHFFFAOYSA-N
XLogP0.88
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea (CID 168535525) is [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1.
What is the InChIKey of [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is XYWNTUNGUUAFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O2S/c16-12-2-1-10(8-18-20-15(17)25)7-11(12)14-19-13(24-21-14)9-22-3-5-23-6-4-22/h1-2,7-8H,3-6,9H2,(H3,17,20,25).
What are the key properties of [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea?
[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 364.41 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).