1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide

C16H28N2OS — CID 104967482

IUPAC1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H28N2OS/c1-12-8-7-9-13(2)18(12)15(19)16(14(17)20)10-5-3-4-6-11-16/h12-13H,3-11H2,1-2H3,(H2,17,20)/t12-,13+
InChIKeySHSCHQCIMSDBPU-BETUJISGSA-N
MW296.48 g/mol
LogP3.40
Rot. Bonds2

About 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide

1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide (PubChem CID 104967482) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide
PubChem CID104967482
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H28N2OS/c1-12-8-7-9-13(2)18(12)15(19)16(14(17)20)10-5-3-4-6-11-16/h12-13H,3-11H2,1-2H3,(H2,17,20)/t12-,13+
InChIKeySHSCHQCIMSDBPU-BETUJISGSA-N
XLogP3.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.40
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

4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]oxane-4-carbothioamide
CID 104967489
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 114536931
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]cycloheptane-1-carbothioamide
CID 81194882
1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
CID 102957842
1-(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)cyclobutane-1-carbothioamide
CID 102883447
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide
CID 80589082

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide (CID 104967482) is 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide is C[C@@H]1CCC[C@H](C)N1C(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The InChIKey is SHSCHQCIMSDBPU-BETUJISGSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-12-8-7-9-13(2)18(12)15(19)16(14(17)20)10-5-3-4-6-11-16/h12-13H,3-11H2,1-2H3,(H2,17,20)/t12-,13+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide?
1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide has a molecular weight of 296.48 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]cycloheptane-1-carbothioamide is sourced from PubChem (CID 104967482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).