[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea

C14H20FN3OS — CID 169358061

IUPAC[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
SMILESCN1CCC(COc2ccc(NC(N)=S)cc2F)CC1
InChIInChI=1S/C14H20FN3OS/c1-18-6-4-10(5-7-18)9-19-13-3-2-11(8-12(13)15)17-14(16)20/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,20)
InChIKeyBGFQZAPDWAHCAN-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.20
Rot. Bonds4

About [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea

[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea (PubChem CID 169358061) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
PubChem CID169358061
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
SMILESCN1CCC(COc2ccc(NC(N)=S)cc2F)CC1
InChIInChI=1S/C14H20FN3OS/c1-18-6-4-10(5-7-18)9-19-13-3-2-11(8-12(13)15)17-14(16)20/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,20)
InChIKeyBGFQZAPDWAHCAN-UHFFFAOYSA-N
XLogP2.20
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea?
The IUPAC name of [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea (CID 169358061) is [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea?
The canonical SMILES for [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea is CN1CCC(COc2ccc(NC(N)=S)cc2F)CC1.
What is the InChIKey of [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea?
The InChIKey is BGFQZAPDWAHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-18-6-4-10(5-7-18)9-19-13-3-2-11(8-12(13)15)17-14(16)20/h2-3,8,10H,4-7,9H2,1H3,(H3,16,17,20).
What are the key properties of [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea?
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea has a molecular weight of 297.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 169358061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).