morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione

C18H21NO4S — CID 110182583

IUPACmorpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
SMILESCOc1cc2cc(C(=S)N3CCOCC3)ccc2c(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-20-15-11-13-10-12(18(24)19-6-8-23-9-7-19)4-5-14(13)16(21-2)17(15)22-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKIXBAUVKBVXXFV-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.87
Rot. Bonds4

About morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione

morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione (PubChem CID 110182583) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione.

Molecular Properties

Compound Namemorpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
PubChem CID110182583
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemorpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
SMILESCOc1cc2cc(C(=S)N3CCOCC3)ccc2c(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-20-15-11-13-10-12(18(24)19-6-8-23-9-7-19)4-5-14(13)16(21-2)17(15)22-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKIXBAUVKBVXXFV-UHFFFAOYSA-N
XLogP2.87
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3054041
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanethione
CID 23961778
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
morpholin-4-yl-(5,6,7-trimethoxy-3,4-dihydronaphthalen-2-yl)methanone
CID 110181392

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione?
The IUPAC name of morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione (CID 110182583) is morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione.
What is the SMILES notation for morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione?
The canonical SMILES for morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione is COc1cc2cc(C(=S)N3CCOCC3)ccc2c(OC)c1OC.
What is the InChIKey of morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione?
The InChIKey is KIXBAUVKBVXXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-20-15-11-13-10-12(18(24)19-6-8-23-9-7-19)4-5-14(13)16(21-2)17(15)22-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione?
morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione has a molecular weight of 347.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione is sourced from PubChem (CID 110182583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).