1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea

C13H13N3OS — CID 2488340

IUPAC1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea
SMILESCN(C(=S)Nc1cccnc1)c1ccc(O)cc1
InChIInChI=1S/C13H13N3OS/c1-16(11-4-6-12(17)7-5-11)13(18)15-10-3-2-8-14-9-10/h2-9,17H,1H3,(H,15,18)
InChIKeyAWBXRVFGPFVWHD-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.62
Rot. Bonds2

About 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea

1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea (PubChem CID 2488340) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea
PubChem CID2488340
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea
SMILESCN(C(=S)Nc1cccnc1)c1ccc(O)cc1
InChIInChI=1S/C13H13N3OS/c1-16(11-4-6-12(17)7-5-11)13(18)15-10-3-2-8-14-9-10/h2-9,17H,1H3,(H,15,18)
InChIKeyAWBXRVFGPFVWHD-UHFFFAOYSA-N
XLogP2.62
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea (CID 2488340) is 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea is CN(C(=S)Nc1cccnc1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea?
The InChIKey is AWBXRVFGPFVWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16(11-4-6-12(17)7-5-11)13(18)15-10-3-2-8-14-9-10/h2-9,17H,1H3,(H,15,18).
What are the key properties of 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea?
1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea has a molecular weight of 259.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea is sourced from PubChem (CID 2488340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).