(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione

C13H17NO2S — CID 975411

IUPAC(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cccc(C(=S)N2CCCC2)c1OC
InChIInChI=1S/C13H17NO2S/c1-15-11-7-5-6-10(12(11)16-2)13(17)14-8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWHKMWQRRXMPGCN-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.48
Rot. Bonds3

About (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione

(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 975411) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID975411
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cccc(C(=S)N2CCCC2)c1OC
InChIInChI=1S/C13H17NO2S/c1-15-11-7-5-6-10(12(11)16-2)13(17)14-8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3
InChIKeyWHKMWQRRXMPGCN-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

2,3-Dimethoxybenzylamine
CID 78106
Pyrrolidine, 1-(3,4,5-trimethoxythiobenzoyl)-
CID 969955
1-[(2,3-Dimethoxyphenyl)methyl]piperazine
CID 771965
N,N-Diethyl-4-hydroxy-3-methoxybenzenecarbothioamide
CID 135932827
1-(3,4-Dimethoxybenzyl)azepane
CID 751003
2-Ethoxy-4-(1-pyrrolidinylcarbothioyl)phenol
CID 888687
1-({3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}carbonothioyl)pyrrolidine
CID 2210788
1-[(2,4,5-Trimethoxyphenyl)carbonothioyl]pyrrolidine
CID 2234365
1-{[4-(Benzyloxy)-3-ethoxyphenyl]carbonothioyl}pyrrolidine
CID 2917851
2-Methoxy-4-(1-pyrrolidinylcarbothioyl)phenol
CID 660203
1-(3,4-Dimethoxybenzyl)pyrrolidine
CID 211262
4-(3,4-Dimethoxybenzothioyl)morpholine
CID 825739

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 975411) is (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione is COc1cccc(C(=S)N2CCCC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is WHKMWQRRXMPGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-15-11-7-5-6-10(12(11)16-2)13(17)14-8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione?
(2,3-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 (2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 975411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).