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

C16H24N2OS — CID 106586961

IUPAC4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
SMILESCOCC1CCCN(Cc2ccc(C(N)=S)cc2C)C1
InChIInChI=1S/C16H24N2OS/c1-12-8-14(16(17)20)5-6-15(12)10-18-7-3-4-13(9-18)11-19-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,17,20)
InChIKeyXHZFGJGWNPAJFF-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.49
Rot. Bonds5

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

4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide (PubChem CID 106586961) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
PubChem CID106586961
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
SMILESCOCC1CCCN(Cc2ccc(C(N)=S)cc2C)C1
InChIInChI=1S/C16H24N2OS/c1-12-8-14(16(17)20)5-6-15(12)10-18-7-3-4-13(9-18)11-19-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,17,20)
InChIKeyXHZFGJGWNPAJFF-UHFFFAOYSA-N
XLogP2.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.49
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-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
1-[[5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-2,4-dimethylphenyl]methyl]-4-methylpiperazine
CID 99935685
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide (CID 106586961) is 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide is COCC1CCCN(Cc2ccc(C(N)=S)cc2C)C1.
What is the InChIKey of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is XHZFGJGWNPAJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-8-14(16(17)20)5-6-15(12)10-18-7-3-4-13(9-18)11-19-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,17,20).
What are the key properties of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide?
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).