3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide

C14H20N2OS — CID 81096786

IUPAC3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(O)CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-14(17)5-7-16(8-6-14)10-11-3-2-4-12(9-11)13(15)18/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18)
InChIKeyCZGFLTHUABPOEI-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.67
Rot. Bonds3

About 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide

3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 81096786) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID81096786
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1(O)CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N2OS/c1-14(17)5-7-16(8-6-14)10-11-3-2-4-12(9-11)13(15)18/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18)
InChIKeyCZGFLTHUABPOEI-UHFFFAOYSA-N
XLogP1.67
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743954
3-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzohydrazide
CID 107408896
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161649
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
CID 81103699

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 81096786) is 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1(O)CCN(Cc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is CZGFLTHUABPOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(17)5-7-16(8-6-14)10-11-3-2-4-12(9-11)13(15)18/h2-4,9,17H,5-8,10H2,1H3,(H2,15,18).
What are the key properties of 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 81096786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).