(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione

C13H17NO2S — CID 879066

IUPAC(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)c(OC)c1
InChIInChI=1S/C13H17NO2S/c1-15-10-5-6-11(12(9-10)16-2)13(17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHZCKLMWNWWJTAJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.48
Rot. Bonds3

About (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione

(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 879066) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID879066
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1ccc(C(=S)N2CCCC2)c(OC)c1
InChIInChI=1S/C13H17NO2S/c1-15-10-5-6-11(12(9-10)16-2)13(17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHZCKLMWNWWJTAJ-UHFFFAOYSA-N
XLogP2.48
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)-piperidin-1-ylmethanethione
CID 15398722
(2,5-dimethoxyphenyl)-piperidin-1-ylmethanethione
CID 888600
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 97138740
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]-morpholin-4-ylmethanethione
CID 54471594
5-methoxy-2-(piperidine-1-carbonyl)benzamide
CID 68835817
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 879066) is (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione is COc1ccc(C(=S)N2CCCC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is HZCKLMWNWWJTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-15-10-5-6-11(12(9-10)16-2)13(17)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 251.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 879066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).