4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide

C12H25N3OS — CID 113224046

IUPAC4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(CN(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-14(2)10-11-4-7-15(8-5-11)12(17)13-6-9-16-3/h11H,4-10H2,1-3H3,(H,13,17)
InChIKeyYIHUMGFYBXBAPB-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.78
Rot. Bonds5

About 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide

4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide (PubChem CID 113224046) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
PubChem CID113224046
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(CN(C)C)CC1
InChIInChI=1S/C12H25N3OS/c1-14(2)10-11-4-7-15(8-5-11)12(17)13-6-9-16-3/h11H,4-10H2,1-3H3,(H,13,17)
InChIKeyYIHUMGFYBXBAPB-UHFFFAOYSA-N
XLogP0.78
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide
CID 115583584
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579030
N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
CID 115587666
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218538
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
3-(2-methoxyethyl)-1-methyl-1-(1-methylpiperidin-3-yl)thiourea
CID 116508304
4-(4-chlorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 3223569
4-amino-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 122417506

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide (CID 113224046) is 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide is COCCNC(=S)N1CCC(CN(C)C)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The InChIKey is YIHUMGFYBXBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-14(2)10-11-4-7-15(8-5-11)12(17)13-6-9-16-3/h11H,4-10H2,1-3H3,(H,13,17).
What are the key properties of 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide?
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide has a molecular weight of 259.42 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113224046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).