N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

C12H18N2O2S — CID 2958187

IUPACN-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)NCc1ccco1
InChIInChI=1S/C12H18N2O2S/c15-9-10-4-1-2-6-14(10)12(17)13-8-11-5-3-7-16-11/h3,5,7,10,15H,1-2,4,6,8-9H2,(H,13,17)
InChIKeyZFWNDAMPSNCRKF-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.50
Rot. Bonds3

About N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide

N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2958187) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2958187
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCCN1C(=S)NCc1ccco1
InChIInChI=1S/C12H18N2O2S/c15-9-10-4-1-2-6-14(10)12(17)13-8-11-5-3-7-16-11/h3,5,7,10,15H,1-2,4,6,8-9H2,(H,13,17)
InChIKeyZFWNDAMPSNCRKF-UHFFFAOYSA-N
XLogP1.50
TPSA48.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.50
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

5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
1,3-(Difurfuryl)thiourea
CID 3034210
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
[(Furan-2-yl)methyl]thiourea
CID 717699
3-(2-Furanylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione
CID 3242299
1-(Furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 973102
N-[(4-hydroxycyclohexyl)carbamothioyl]furan-2-carboxamide
CID 2382017
N-[1-(ethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
CID 3218525
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
CID 3218548
N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 3969440
N-(2-ethylpiperidine-1-carbothioyl)furan-2-carboxamide
CID 4145281

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 2958187) is N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCCN1C(=S)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is ZFWNDAMPSNCRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c15-9-10-4-1-2-6-14(10)12(17)13-8-11-5-3-7-16-11/h3,5,7,10,15H,1-2,4,6,8-9H2,(H,13,17).
What are the key properties of N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 254.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).