3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide

C15H22N2S — CID 43185042

IUPAC3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCCC(C)N1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2S/c1-11-5-3-6-12(2)17(11)10-13-7-4-8-14(9-13)15(16)18/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H2,16,18)
InChIKeyOPFMDQJLWWTVGU-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.08
Rot. Bonds3

About 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide

3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 43185042) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID43185042
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCCC(C)N1Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2S/c1-11-5-3-6-12(2)17(11)10-13-7-4-8-14(9-13)15(16)18/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H2,16,18)
InChIKeyOPFMDQJLWWTVGU-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.08
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

3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzenecarbothioamide
CID 79580439
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
CID 54981209
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743954

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 43185042) is 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1CCCC(C)N1Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is OPFMDQJLWWTVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-5-3-6-12(2)17(11)10-13-7-4-8-14(9-13)15(16)18/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H2,16,18).
What are the key properties of 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 43185042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).