pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione

C14H19NO3S — CID 2234365

IUPACpyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(OC)c(C(=S)N2CCCC2)cc1OC
InChIInChI=1S/C14H19NO3S/c1-16-11-9-13(18-3)12(17-2)8-10(11)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeyVMHZZINIMMPWKK-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.48
Rot. Bonds4

About pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione

pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione (PubChem CID 2234365) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione.

Molecular Properties

Compound Namepyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione
PubChem CID2234365
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namepyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(OC)c(C(=S)N2CCCC2)cc1OC
InChIInChI=1S/C14H19NO3S/c1-16-11-9-13(18-3)12(17-2)8-10(11)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeyVMHZZINIMMPWKK-UHFFFAOYSA-N
XLogP2.48
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione?
The IUPAC name of pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione (CID 2234365) is pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione.
What is the SMILES notation for pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione?
The canonical SMILES for pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione is COc1cc(OC)c(C(=S)N2CCCC2)cc1OC.
What is the InChIKey of pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione?
The InChIKey is VMHZZINIMMPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-16-11-9-13(18-3)12(17-2)8-10(11)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3.
What are the key properties of pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione?
pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione has a molecular weight of 281.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-(2,4,5-trimethoxyphenyl)methanethione is sourced from PubChem (CID 2234365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).