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

C13H18N2O2S — CID 65153528

IUPAC1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
SMILESCc1oc(C)c(C(=O)N2CCCC2C(N)=S)c1C
InChIInChI=1S/C13H18N2O2S/c1-7-8(2)17-9(3)11(7)13(16)15-6-4-5-10(15)12(14)18/h10H,4-6H2,1-3H3,(H2,14,18)
InChIKeyCENTZWNLSMTDNA-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.10
Rot. Bonds2

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

1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide (PubChem CID 65153528) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
PubChem CID65153528
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
SMILESCc1oc(C)c(C(=O)N2CCCC2C(N)=S)c1C
InChIInChI=1S/C13H18N2O2S/c1-7-8(2)17-9(3)11(7)13(16)15-6-4-5-10(15)12(14)18/h10H,4-6H2,1-3H3,(H2,14,18)
InChIKeyCENTZWNLSMTDNA-UHFFFAOYSA-N
XLogP2.10
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.10
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

N'-hydroxy-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboximidamide
CID 77057582
(2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 79034665
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
CID 65152792
2-[1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79539002
[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79539838
2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid
CID 61009564
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
1-(pyrimidine-5-carbonyl)pyrrolidine-2-carbothioamide
CID 102921862
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
[(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-(thiadiazole-5-carbonyl)pyrrolidine-2-carbothioamide
CID 65215460

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide (CID 65153528) is 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide is Cc1oc(C)c(C(=O)N2CCCC2C(N)=S)c1C.
What is the InChIKey of 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide?
The InChIKey is CENTZWNLSMTDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-7-8(2)17-9(3)11(7)13(16)15-6-4-5-10(15)12(14)18/h10H,4-6H2,1-3H3,(H2,14,18).
What are the key properties of 1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide?
1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 2.10, 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)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 65153528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).