N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide

C14H20N2OS — CID 4683668

IUPACN-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-17-13-7-5-12(6-8-13)11-15-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,15,18)
InChIKeyQFQFMDLZGBVDIU-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.56
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide

N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 4683668) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
PubChem CID4683668
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCCCC2)cc1
InChIInChI=1S/C14H20N2OS/c1-17-13-7-5-12(6-8-13)11-15-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,15,18)
InChIKeyQFQFMDLZGBVDIU-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
3-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947043
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2569444
N-[(4-methoxyphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941955
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3676377
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8725841
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide (CID 4683668) is N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide is COc1ccc(CNC(=S)N2CCCCC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is QFQFMDLZGBVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-13-7-5-12(6-8-13)11-15-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,15,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide?
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 4683668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).