4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide

C14H20N2OS — CID 43246141

IUPAC4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C14H20N2OS/c15-14(18)13-3-1-11(2-4-13)9-16-7-5-12(10-17)6-8-16/h1-4,12,17H,5-10H2,(H2,15,18)
InChIKeyMFYYZFPZEPXUQY-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.53
Rot. Bonds4

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

4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 43246141) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
PubChem CID43246141
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C14H20N2OS/c15-14(18)13-3-1-11(2-4-13)9-16-7-5-12(10-17)6-8-16/h1-4,12,17H,5-10H2,(H2,15,18)
InChIKeyMFYYZFPZEPXUQY-UHFFFAOYSA-N
XLogP1.53
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.53
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

4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
[1-[(4-aminophenyl)methyl]piperidin-4-yl]methanol;hydrochloride
CID 170916888
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434309
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351597
[1-[(6-amino-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 62176467
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169493

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (CID 43246141) is 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCC(CO)CC2)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is MFYYZFPZEPXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-14(18)13-3-1-11(2-4-13)9-16-7-5-12(10-17)6-8-16/h1-4,12,17H,5-10H2,(H2,15,18).
What are the key properties of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 43246141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).