2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide

C15H20N2O3S — CID 43246300

IUPAC2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C15H20N2O3S/c16-15(21)12-3-1-2-4-13(12)20-10-14(19)17-7-5-11(9-18)6-8-17/h1-4,11,18H,5-10H2,(H2,16,21)
InChIKeyVRMGHTDMWRSWEW-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.93
Rot. Bonds5

About 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide

2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide (PubChem CID 43246300) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
PubChem CID43246300
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCC(=O)N1CCC(CO)CC1
InChIInChI=1S/C15H20N2O3S/c16-15(21)12-3-1-2-4-13(12)20-10-14(19)17-7-5-11(9-18)6-8-17/h1-4,11,18H,5-10H2,(H2,16,21)
InChIKeyVRMGHTDMWRSWEW-UHFFFAOYSA-N
XLogP0.93
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43133117
2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 102957824
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 54882490
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
2-(2-aminophenoxy)-1-(4-ethylpiperidin-1-yl)ethanone
CID 61115282
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7283918
2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethoxy]benzamide
CID 107224218
2-(2-carbamothioylphenoxy)-N-(cyclopentylmethyl)acetamide
CID 43371246
2-(2-carbamothioylphenoxy)-N-cyclopropyl-N-(cyclopropylmethyl)acetamide
CID 64520553
2-(2-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63973808

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide (CID 43246300) is 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCC(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is VRMGHTDMWRSWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-15(21)12-3-1-2-4-13(12)20-10-14(19)17-7-5-11(9-18)6-8-17/h1-4,11,18H,5-10H2,(H2,16,21).
What are the key properties of 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide?
2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 308.40 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 43246300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).