3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide

C14H15N3O2S — CID 61229528

IUPAC3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2ccc(CO)cc2)c(C(N)=S)c1C
InChIInChI=1S/C14H15N3O2S/c1-8-9(2)16-17-14(12(8)13(15)20)19-11-5-3-10(7-18)4-6-11/h3-6,18H,7H2,1-2H3,(H2,15,20)
InChIKeyWSVCSFKPZNTMQE-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.01
Rot. Bonds4

About 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide

3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61229528) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61229528
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2ccc(CO)cc2)c(C(N)=S)c1C
InChIInChI=1S/C14H15N3O2S/c1-8-9(2)16-17-14(12(8)13(15)20)19-11-5-3-10(7-18)4-6-11/h3-6,18H,7H2,1-2H3,(H2,15,20)
InChIKeyWSVCSFKPZNTMQE-UHFFFAOYSA-N
XLogP2.01
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide (CID 61229528) is 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Oc2ccc(CO)cc2)c(C(N)=S)c1C.
What is the InChIKey of 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is WSVCSFKPZNTMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-9(2)16-17-14(12(8)13(15)20)19-11-5-3-10(7-18)4-6-11/h3-6,18H,7H2,1-2H3,(H2,15,20).
What are the key properties of 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide?
3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 289.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61229528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).