N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide

C12H14N2O2S — CID 970077

IUPACN-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C12H14N2O2S/c17-12(14-5-1-2-6-14)13-9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2,(H,13,17)
InChIKeyHLELJEIRAGMFMT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.21
Rot. Bonds1

About N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide

N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide (PubChem CID 970077) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide
PubChem CID970077
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C12H14N2O2S/c17-12(14-5-1-2-6-14)13-9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2,(H,13,17)
InChIKeyHLELJEIRAGMFMT-UHFFFAOYSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide (CID 970077) is N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide?
The InChIKey is HLELJEIRAGMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c17-12(14-5-1-2-6-14)13-9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2,(H,13,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide?
N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide has a molecular weight of 250.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 970077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).