1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea

C13H13N3OS — CID 174254802

IUPAC1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESNC(=S)N(Cc1ccncc1)c1ccccc1O
InChIInChI=1S/C13H13N3OS/c14-13(18)16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17/h1-8,17H,9H2,(H2,14,18)
InChIKeyYTVWKKDXNRLBMF-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.04
Rot. Bonds3

About 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea

1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 174254802) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID174254802
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESNC(=S)N(Cc1ccncc1)c1ccccc1O
InChIInChI=1S/C13H13N3OS/c14-13(18)16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17/h1-8,17H,9H2,(H2,14,18)
InChIKeyYTVWKKDXNRLBMF-UHFFFAOYSA-N
XLogP2.04
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.04
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-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 174254802) is 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is NC(=S)N(Cc1ccncc1)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is YTVWKKDXNRLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-13(18)16(9-10-5-7-15-8-6-10)11-3-1-2-4-12(11)17/h1-8,17H,9H2,(H2,14,18).
What are the key properties of 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 259.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 174254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).