2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide

C14H20N2OS — CID 106586934

IUPAC2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCOCC1CCCN(c2ccccc2C(N)=S)C1
InChIInChI=1S/C14H20N2OS/c1-17-10-11-5-4-8-16(9-11)13-7-3-2-6-12(13)14(15)18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,15,18)
InChIKeyKZKWCFYQNBQGIE-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide

2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 106586934) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID106586934
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESCOCC1CCCN(c2ccccc2C(N)=S)C1
InChIInChI=1S/C14H20N2OS/c1-17-10-11-5-4-8-16(9-11)13-7-3-2-6-12(13)14(15)18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,15,18)
InChIKeyKZKWCFYQNBQGIE-UHFFFAOYSA-N
XLogP2.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.18
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

2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586947
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
3-[3-(methoxymethyl)piperidin-1-yl]pyridin-2-amine
CID 106585899
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
2-fluoro-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587111
2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850
N'-hydroxy-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 43590319
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 106587102
2-[4-[(dimethylamino)methyl]piperidin-1-yl]benzenecarbothioamide
CID 54985905
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide (CID 106586934) is 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide is COCC1CCCN(c2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is KZKWCFYQNBQGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-10-11-5-4-8-16(9-11)13-7-3-2-6-12(13)14(15)18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,15,18).
What are the key properties of 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide?
2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 106586934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).