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

C13H16N2O2S — CID 43384686

IUPACN-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-8-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,1-2,5-6,8-9H2,(H,14,18)
InChIKeyRIYYEISFEKPGBR-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.89
Rot. Bonds2

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

N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide (PubChem CID 43384686) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
PubChem CID43384686
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-8-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,1-2,5-6,8-9H2,(H,14,18)
InChIKeyRIYYEISFEKPGBR-UHFFFAOYSA-N
XLogP1.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.89
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-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide (CID 43384686) is N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide?
The InChIKey is RIYYEISFEKPGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c18-13(15-5-1-2-6-15)14-8-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,1-2,5-6,8-9H2,(H,14,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 1.89, 2 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-ylmethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 43384686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).