pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione

C14H19NO3S — CID 969955

IUPACpyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C14H19NO3S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeyWJHNXCXMGWAEPW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.48
Rot. Bonds4

About pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione

pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione (PubChem CID 969955) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione.

Molecular Properties

Compound Namepyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
PubChem CID969955
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namepyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C14H19NO3S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3
InChIKeyWJHNXCXMGWAEPW-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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Related Compounds

3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 3319940
3,4,5-trimethoxy-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 42702287
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione
CID 91285366

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione?
The IUPAC name of pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione (CID 969955) is pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione.
What is the SMILES notation for pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione?
The canonical SMILES for pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione is COc1cc(C(=S)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione?
The InChIKey is WJHNXCXMGWAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(19)15-6-4-5-7-15/h8-9H,4-7H2,1-3H3.
What are the key properties of pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione?
pyrrolidin-1-yl-(3,4,5-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-(3,4,5-trimethoxyphenyl)methanethione is sourced from PubChem (CID 969955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).