4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide

C15H21FN2OS — CID 63973088

IUPAC4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESCOCC1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C15H21FN2OS/c1-19-10-11-4-6-18(7-5-11)9-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20)
InChIKeyYUVUJEQEWKZJRX-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds5

About 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide

4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 63973088) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
PubChem CID63973088
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESCOCC1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C15H21FN2OS/c1-19-10-11-4-6-18(7-5-11)9-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20)
InChIKeyYUVUJEQEWKZJRX-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-methoxy-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 63971622
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588
5-fluoro-N'-hydroxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 76997460
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (CID 63973088) is 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is COCC1CCN(Cc2cc(C(N)=S)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is YUVUJEQEWKZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-19-10-11-4-6-18(7-5-11)9-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20).
What are the key properties of 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 63973088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).