N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide

C12H22N2O2S — CID 103532029

IUPACN-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide
SMILESCOC1CN(C(=S)NC2CCCC2)CC1OC
InChIInChI=1S/C12H22N2O2S/c1-15-10-7-14(8-11(10)16-2)12(17)13-9-5-3-4-6-9/h9-11H,3-8H2,1-2H3,(H,13,17)
InChIKeyWGVPQADJHPGVPY-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.15
Rot. Bonds3

About N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide

N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide (PubChem CID 103532029) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide
PubChem CID103532029
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide
SMILESCOC1CN(C(=S)NC2CCCC2)CC1OC
InChIInChI=1S/C12H22N2O2S/c1-15-10-7-14(8-11(10)16-2)12(17)13-9-5-3-4-6-9/h9-11H,3-8H2,1-2H3,(H,13,17)
InChIKeyWGVPQADJHPGVPY-UHFFFAOYSA-N
XLogP1.15
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.15
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-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
CID 2797406
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide
CID 103532015
(3R,5S)-N-cyclopropyl-3,5-dimethylpiperidine-1-carbothioamide
CID 51529104
N-cyclohexyl-4-(dimethylamino)piperidine-1-carbothioamide
CID 113224022
(3S)-N-cyclohexyl-3-hydroxypiperidine-1-carbothioamide
CID 8669560
1-cyclopentyl-3-(2-methoxycyclopentyl)thiourea
CID 116508228
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
CID 116510071
N-cyclopropylazocane-1-carbothioamide
CID 115570256
N-cyclohexyl-4-ethyl-3-methylpiperazine-1-carbothioamide
CID 115763520

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide (CID 103532029) is N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide is COC1CN(C(=S)NC2CCCC2)CC1OC.
What is the InChIKey of N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide?
The InChIKey is WGVPQADJHPGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-15-10-7-14(8-11(10)16-2)12(17)13-9-5-3-4-6-9/h9-11H,3-8H2,1-2H3,(H,13,17).
What are the key properties of N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide?
N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide has a molecular weight of 258.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3,4-dimethoxypyrrolidine-1-carbothioamide is sourced from PubChem (CID 103532029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).