N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide

C9H16N2OS — CID 103532015

IUPACN-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide
SMILESCOC1CCN(C(=S)NC2CC2)C1
InChIInChI=1S/C9H16N2OS/c1-12-8-4-5-11(6-8)9(13)10-7-2-3-7/h7-8H,2-6H2,1H3,(H,10,13)
InChIKeyJRVUOSCBQITEDL-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.74
Rot. Bonds2

About N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide

N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide (PubChem CID 103532015) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide
PubChem CID103532015
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC NameN-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide
SMILESCOC1CCN(C(=S)NC2CC2)C1
InChIInChI=1S/C9H16N2OS/c1-12-8-4-5-11(6-8)9(13)10-7-2-3-7/h7-8H,2-6H2,1H3,(H,10,13)
InChIKeyJRVUOSCBQITEDL-UHFFFAOYSA-N
XLogP0.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
CID 131086314
(3R,5S)-N-cyclopropyl-3,5-dimethylpiperidine-1-carbothioamide
CID 51529104
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide
CID 103532029
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229085
2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229138
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-cyclopropylazocane-1-carbothioamide
CID 115570256

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide (CID 103532015) is N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide is COC1CCN(C(=S)NC2CC2)C1.
What is the InChIKey of N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide?
The InChIKey is JRVUOSCBQITEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-12-8-4-5-11(6-8)9(13)10-7-2-3-7/h7-8H,2-6H2,1H3,(H,10,13).
What are the key properties of N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide?
N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide has a molecular weight of 200.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide is sourced from PubChem (CID 103532015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).