3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide

C13H13N3O2S — CID 80512658

IUPAC3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
SMILESCOc1cccc(COc2nnccc2C(N)=S)c1
InChIInChI=1S/C13H13N3O2S/c1-17-10-4-2-3-9(7-10)8-18-13-11(12(14)19)5-6-15-16-13/h2-7H,8H2,1H3,(H2,14,19)
InChIKeyPBPPPTLVPHIOPA-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.70
Rot. Bonds5

About 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide

3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide (PubChem CID 80512658) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
PubChem CID80512658
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
SMILESCOc1cccc(COc2nnccc2C(N)=S)c1
InChIInChI=1S/C13H13N3O2S/c1-17-10-4-2-3-9(7-10)8-18-13-11(12(14)19)5-6-15-16-13/h2-7H,8H2,1H3,(H2,14,19)
InChIKeyPBPPPTLVPHIOPA-UHFFFAOYSA-N
XLogP1.70
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-methoxyphenyl)methoxy]pyridazin-4-yl]methanamine
CID 80508057
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbonitrile
CID 80510175
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
2-[(3-methoxyphenyl)methoxy]pyridin-3-amine
CID 24708484
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
3-[(3-methoxyphenyl)methoxy]pyrazine-2-carboximidamide
CID 62685242
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
3-(chloromethyl)-2-[(3-methoxyphenyl)methoxy]pyridine
CID 61256426
5-bromo-2-[(3-methoxyphenyl)methoxy]pyridin-3-amine
CID 61227713
3-[(3-methoxyphenyl)methoxy]pyrazine-2-carbonitrile
CID 55104413

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide (CID 80512658) is 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide is COc1cccc(COc2nnccc2C(N)=S)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide?
The InChIKey is PBPPPTLVPHIOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-17-10-4-2-3-9(7-10)8-18-13-11(12(14)19)5-6-15-16-13/h2-7H,8H2,1H3,(H2,14,19).
What are the key properties of 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide?
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide has a molecular weight of 275.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide is sourced from PubChem (CID 80512658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).