N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide

C13H16N2O2S — CID 17375162

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,1-2,5-8H2,(H,14,18)
InChIKeyGXKUKEZERWNSST-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.25
Rot. Bonds1

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide (PubChem CID 17375162) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
PubChem CID17375162
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,1-2,5-8H2,(H,14,18)
InChIKeyGXKUKEZERWNSST-UHFFFAOYSA-N
XLogP2.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.25
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

4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972102
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide (CID 17375162) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The InChIKey is GXKUKEZERWNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,1-2,5-8H2,(H,14,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 17375162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).