1-(adamantane-2-carbonyl)piperidine-3-carbothioamide

C17H26N2OS — CID 81100539

IUPAC1-(adamantane-2-carbonyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)C2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C17H26N2OS/c18-16(21)12-2-1-3-19(9-12)17(20)15-13-5-10-4-11(7-13)8-14(15)6-10/h10-15H,1-9H2,(H2,18,21)
InChIKeyHCWUJFMXCQZYRX-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.58
Rot. Bonds2

About 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide

1-(adamantane-2-carbonyl)piperidine-3-carbothioamide (PubChem CID 81100539) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(adamantane-2-carbonyl)piperidine-3-carbothioamide
PubChem CID81100539
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name1-(adamantane-2-carbonyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)C2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C17H26N2OS/c18-16(21)12-2-1-3-19(9-12)17(20)15-13-5-10-4-11(7-13)8-14(15)6-10/h10-15H,1-9H2,(H2,18,21)
InChIKeyHCWUJFMXCQZYRX-UHFFFAOYSA-N
XLogP2.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.58
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

1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-3-carbothioamide
CID 66478043
2-adamantyl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71683274
1-(2-cyclobutylacetyl)piperidine-3-carbothioamide
CID 103163717
1-(2-methyloxolane-3-carbonyl)piperidine-3-carbothioamide
CID 79758803
3-carbamothioyl-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159569
2-adamantyl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486334
2-adamantyl-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 102961323
2-[1-(adamantane-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 81099407
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
CID 102921864
[(3S)-1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 129377734
2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683132
1-[4-(adamantane-2-carbonyl)piperazin-1-yl]ethanone
CID 4786894

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide (CID 81100539) is 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide is NC(=S)C1CCCN(C(=O)C2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide?
The InChIKey is HCWUJFMXCQZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c18-16(21)12-2-1-3-19(9-12)17(20)15-13-5-10-4-11(7-13)8-14(15)6-10/h10-15H,1-9H2,(H2,18,21).
What are the key properties of 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide?
1-(adamantane-2-carbonyl)piperidine-3-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-2-carbonyl)piperidine-3-carbothioamide is sourced from PubChem (CID 81100539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).