N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide

C12H18N2OS — CID 3969440

IUPACN-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)NCc1ccco1
InChIInChI=1S/C12H18N2OS/c1-10-5-2-3-7-14(10)12(16)13-9-11-6-4-8-15-11/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,13,16)
InChIKeyXHXZCQVQDRSDJM-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.53
Rot. Bonds2

About N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide

N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide (PubChem CID 3969440) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide
PubChem CID3969440
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide
SMILESCC1CCCCN1C(=S)NCc1ccco1
InChIInChI=1S/C12H18N2OS/c1-10-5-2-3-7-14(10)12(16)13-9-11-6-4-8-15-11/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,13,16)
InChIKeyXHXZCQVQDRSDJM-UHFFFAOYSA-N
XLogP2.53
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide (CID 3969440) is N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide is CC1CCCCN1C(=S)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide?
The InChIKey is XHXZCQVQDRSDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-10-5-2-3-7-14(10)12(16)13-9-11-6-4-8-15-11/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,13,16).
What are the key properties of N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide?
N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 3969440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).