1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea

C13H13N3O2S — CID 56995239

IUPAC1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea
SMILESO=C(NCc1ccncc1)N(S)c1ccccc1O
InChIInChI=1S/C13H13N3O2S/c17-12-4-2-1-3-11(12)16(19)13(18)15-9-10-5-7-14-8-6-10/h1-8,17,19H,9H2,(H,15,18)
InChIKeyWLZRJZMXIJTVLH-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.35
Rot. Bonds3

About 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea

1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea (PubChem CID 56995239) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea
PubChem CID56995239
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea
SMILESO=C(NCc1ccncc1)N(S)c1ccccc1O
InChIInChI=1S/C13H13N3O2S/c17-12-4-2-1-3-11(12)16(19)13(18)15-9-10-5-7-14-8-6-10/h1-8,17,19H,9H2,(H,15,18)
InChIKeyWLZRJZMXIJTVLH-UHFFFAOYSA-N
XLogP2.35
TPSA65.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dihydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 113254463
1-cyclopropyl-1-[(2S)-2-hydroxy-2-phenylethyl]-3-(pyridin-4-ylmethyl)urea
CID 96526448
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
1-(2,3-dichlorophenyl)-3-[(2-fluoro-4-pyridinyl)methyl]-1-sulfanylurea
CID 87505899
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
2-(N-acetyl-2-ethylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 113169052
1-(4-aminophenyl)-1-methyl-3-(pyridin-4-ylmethyl)urea
CID 69070327
2-(N-acetyl-2-bromoanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 113177799
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
CID 86998973
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
ethane;pyridin-4-ylmethylurea
CID 144877282

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea?
The IUPAC name of 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea (CID 56995239) is 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea is O=C(NCc1ccncc1)N(S)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea?
The InChIKey is WLZRJZMXIJTVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12-4-2-1-3-11(12)16(19)13(18)15-9-10-5-7-14-8-6-10/h1-8,17,19H,9H2,(H,15,18).
What are the key properties of 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea?
1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea has a molecular weight of 275.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-(pyridin-4-ylmethyl)-1-sulfanylurea is sourced from PubChem (CID 56995239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).