1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide

C14H20N2O2S — CID 65152792

IUPAC1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
SMILESCc1oc(C)c(C(=O)N2CCCC(C(N)=S)C2)c1C
InChIInChI=1S/C14H20N2O2S/c1-8-9(2)18-10(3)12(8)14(17)16-6-4-5-11(7-16)13(15)19/h11H,4-7H2,1-3H3,(H2,15,19)
InChIKeyQSJGAPIXXRFBTH-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.34
Rot. Bonds2

About 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide

1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide (PubChem CID 65152792) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
PubChem CID65152792
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
SMILESCc1oc(C)c(C(=O)N2CCCC(C(N)=S)C2)c1C
InChIInChI=1S/C14H20N2O2S/c1-8-9(2)18-10(3)12(8)14(17)16-6-4-5-11(7-16)13(15)19/h11H,4-7H2,1-3H3,(H2,15,19)
InChIKeyQSJGAPIXXRFBTH-UHFFFAOYSA-N
XLogP2.34
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 97002567
1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
CID 65153528
[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 95269832
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
1-(pyrimidine-5-carbonyl)piperidine-3-carbothioamide
CID 102921864
N'-hydroxy-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboximidamide
CID 77057582
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carbothioamide
CID 65205177
1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide
CID 104670482

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide (CID 65152792) is 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide is Cc1oc(C)c(C(=O)N2CCCC(C(N)=S)C2)c1C.
What is the InChIKey of 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide?
The InChIKey is QSJGAPIXXRFBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-8-9(2)18-10(3)12(8)14(17)16-6-4-5-11(7-16)13(15)19/h11H,4-7H2,1-3H3,(H2,15,19).
What are the key properties of 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide?
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide has a molecular weight of 280.39 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide is sourced from PubChem (CID 65152792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).