[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea

C15H21N3O4S — CID 168535651

IUPAC[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCCC1OCCCO1
InChIInChI=1S/C15H21N3O4S/c1-19-12-4-3-11(10-17-18-15(16)23)9-13(12)20-8-5-14-21-6-2-7-22-14/h3-4,9-10,14H,2,5-8H2,1H3,(H3,16,18,23)
InChIKeyIMPOJHCAHUBICE-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.39
Rot. Bonds7

About [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea

[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168535651) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea
PubChem CID168535651
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCCC1OCCCO1
InChIInChI=1S/C15H21N3O4S/c1-19-12-4-3-11(10-17-18-15(16)23)9-13(12)20-8-5-14-21-6-2-7-22-14/h3-4,9-10,14H,2,5-8H2,1H3,(H3,16,18,23)
InChIKeyIMPOJHCAHUBICE-UHFFFAOYSA-N
XLogP1.39
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624494
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea (CID 168535651) is [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1OCCC1OCCCO1.
What is the InChIKey of [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is IMPOJHCAHUBICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-19-12-4-3-11(10-17-18-15(16)23)9-13(12)20-8-5-14-21-6-2-7-22-14/h3-4,9-10,14H,2,5-8H2,1H3,(H3,16,18,23).
What are the key properties of [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea?
[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 339.42 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).