2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide

C12H11N3O2S — CID 107548615

IUPAC2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cccc(CO)c2)n1
InChIInChI=1S/C12H11N3O2S/c13-11(18)10-4-5-14-12(15-10)17-9-3-1-2-8(6-9)7-16/h1-6,16H,7H2,(H2,13,18)
InChIKeyPGCTXYKVOFIQDS-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.40
Rot. Bonds4

About 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide

2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide (PubChem CID 107548615) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
PubChem CID107548615
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2cccc(CO)c2)n1
InChIInChI=1S/C12H11N3O2S/c13-11(18)10-4-5-14-12(15-10)17-9-3-1-2-8(6-9)7-16/h1-6,16H,7H2,(H2,13,18)
InChIKeyPGCTXYKVOFIQDS-UHFFFAOYSA-N
XLogP1.40
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
2-(3-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548423
2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548640
2-(4-propylphenoxy)pyrimidine-4-carbothioamide
CID 107548625
N'-hydroxy-2-[3-(methoxymethyl)phenoxy]pyrimidine-4-carboximidamide
CID 136907355
2-(4-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548421
2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107854625
[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]methanol
CID 79869654
[3-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]oxyphenyl]methanol
CID 83184825
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
[3-(4-methoxypyrimidin-2-yl)oxyphenyl]methanamine
CID 16774759
[3-[4-(aminomethyl)-6-methylpyrimidin-2-yl]oxyphenyl]methanol
CID 107542656

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide (CID 107548615) is 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2cccc(CO)c2)n1.
What is the InChIKey of 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The InChIKey is PGCTXYKVOFIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(18)10-4-5-14-12(15-10)17-9-3-1-2-8(6-9)7-16/h1-6,16H,7H2,(H2,13,18).
What are the key properties of 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide has a molecular weight of 261.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).