(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione

C16H20ClNO2S — CID 2219423

IUPAC(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OCC
InChIInChI=1S/C16H20ClNO2S/c1-3-9-20-15-13(17)10-12(11-14(15)19-4-2)16(21)18-7-5-6-8-18/h3,10-11H,1,4-9H2,2H3
InChIKeyWRKUVZCQTPVKTF-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.07
Rot. Bonds6

About (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione

(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 2219423) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID2219423
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OCC
InChIInChI=1S/C16H20ClNO2S/c1-3-9-20-15-13(17)10-12(11-14(15)19-4-2)16(21)18-7-5-6-8-18/h3,10-11H,1,4-9H2,2H3
InChIKeyWRKUVZCQTPVKTF-UHFFFAOYSA-N
XLogP4.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-{[4-(Benzyloxy)-3-ethoxyphenyl]carbonothioyl}pyrrolidine
CID 2917851
2-[(4-Butoxy-3-chloro-5-ethoxybenzyl)amino]-2-methyl-1-propanol
CID 2217251
N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-{3-chloro-4-[(2-chlorobenzyl)oxy]-5-methoxybenzyl}cyclopentanamine hydrochloride
CID 2962400
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2,4,4-trimethyl-2-pentanamine hydrochloride
CID 2978512
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2-methyl-1-propanamine hydrochloride
CID 2959475
N-{3-chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzyl}-N-cyclopentylamine
CID 11948817
CID 11948820
CID 11948820
(3-Chloro-5-ethoxy-4-methoxybenzyl)[(1-ethyl-2-pyrrolidinyl)methyl]amine dihydrochloride
CID 16189718
(4-Allyloxy-3-chloro-5-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine
CID 24747095
(E)-3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145978926

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 2219423) is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione is C=CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is WRKUVZCQTPVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-3-9-20-15-13(17)10-12(11-14(15)19-4-2)16(21)18-7-5-6-8-18/h3,10-11H,1,4-9H2,2H3.
What are the key properties of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 325.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 2219423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).