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

C12H11N3O2S — CID 107548640

IUPAC2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccccc2CO)n1
InChIInChI=1S/C12H11N3O2S/c13-11(18)9-5-6-14-12(15-9)17-10-4-2-1-3-8(10)7-16/h1-6,16H,7H2,(H2,13,18)
InChIKeyNLKBCLURKQUAEJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.40
Rot. Bonds4

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

2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide (PubChem CID 107548640) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
PubChem CID107548640
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccccc2CO)n1
InChIInChI=1S/C12H11N3O2S/c13-11(18)9-5-6-14-12(15-9)17-10-4-2-1-3-8(10)7-16/h1-6,16H,7H2,(H2,13,18)
InChIKeyNLKBCLURKQUAEJ-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-(2-bromophenoxy)pyrimidine-4-carbothioamide
CID 107548482
2-[3-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide
CID 107548615
2-(2,4,5-trichlorophenoxy)pyrimidine-4-carbothioamide
CID 107548379
2-(2-chloro-5-fluorophenoxy)pyrimidine-4-carbothioamide
CID 114264252
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659
2-(5-bromo-2-chlorophenoxy)pyrimidine-4-carbothioamide
CID 107548649
2-(3-ethoxyphenoxy)pyrimidine-4-carbothioamide
CID 107548622
2-(2-ethylphenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548555
2-[(2-methoxyphenyl)methyl-methylamino]pyrimidine-4-carbothioamide
CID 107546787
2-(5-methyl-2-propan-2-ylphenoxy)pyrimidine-4-carbothioamide
CID 107548433
2-(4-propylphenoxy)pyrimidine-4-carbothioamide
CID 107548625
[2-(5-iodopyrimidin-2-yl)oxyphenyl]methanol
CID 116649213

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide (CID 107548640) is 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Oc2ccccc2CO)n1.
What is the InChIKey of 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
The InChIKey is NLKBCLURKQUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c13-11(18)9-5-6-14-12(15-9)17-10-4-2-1-3-8(10)7-16/h1-6,16H,7H2,(H2,13,18).
What are the key properties of 2-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide?
2-[2-(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-[2-(hydroxymethyl)phenoxy]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).