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

C16H20ClNO3S — CID 4650978

IUPAC(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCOCC2)cc1OCC
InChIInChI=1S/C16H20ClNO3S/c1-3-7-21-15-13(17)10-12(11-14(15)20-4-2)16(22)18-5-8-19-9-6-18/h3,10-11H,1,4-9H2,2H3
InChIKeyRKTCVXRLKLOAEP-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.31
Rot. Bonds6

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

(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione (PubChem CID 4650978) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
PubChem CID4650978
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
SMILESC=CCOc1c(Cl)cc(C(=S)N2CCOCC2)cc1OCC
InChIInChI=1S/C16H20ClNO3S/c1-3-7-21-15-13(17)10-12(11-14(15)20-4-2)16(22)18-5-8-19-9-6-18/h3,10-11H,1,4-9H2,2H3
InChIKeyRKTCVXRLKLOAEP-UHFFFAOYSA-N
XLogP3.31
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 3969715
(3-chloro-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione
CID 3601144
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
2-[2-chloro-6-ethoxy-4-(hydroxymethyl)phenoxy]-1-morpholin-4-ylethanone
CID 97179268
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanethione
CID 135578993
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
(3-chloro-4-prop-2-enoxyphenyl)-piperidin-1-ylmethanethione
CID 5001144
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione?
The IUPAC name of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione (CID 4650978) is (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione is C=CCOc1c(Cl)cc(C(=S)N2CCOCC2)cc1OCC.
What is the InChIKey of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione?
The InChIKey is RKTCVXRLKLOAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-3-7-21-15-13(17)10-12(11-14(15)20-4-2)16(22)18-5-8-19-9-6-18/h3,10-11H,1,4-9H2,2H3.
What are the key properties of (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione?
(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione has a molecular weight of 341.86 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 4650978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).