1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea

C13H13N3O2S — CID 87952832

IUPAC1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1ncccc1COc1ccccc1
InChIInChI=1S/C13H13N3O2S/c14-13(17)16(19)12-10(5-4-8-15-12)9-18-11-6-2-1-3-7-11/h1-8,19H,9H2,(H2,14,17)
InChIKeyIALWJRNHVWGTCQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.39
Rot. Bonds4

About 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea

1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea (PubChem CID 87952832) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea
PubChem CID87952832
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea
SMILESNC(=O)N(S)c1ncccc1COc1ccccc1
InChIInChI=1S/C13H13N3O2S/c14-13(17)16(19)12-10(5-4-8-15-12)9-18-11-6-2-1-3-7-11/h1-8,19H,9H2,(H2,14,17)
InChIKeyIALWJRNHVWGTCQ-UHFFFAOYSA-N
XLogP2.39
TPSA68.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea?
The IUPAC name of 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea (CID 87952832) is 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea?
The canonical SMILES for 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea is NC(=O)N(S)c1ncccc1COc1ccccc1.
What is the InChIKey of 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea?
The InChIKey is IALWJRNHVWGTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-13(17)16(19)12-10(5-4-8-15-12)9-18-11-6-2-1-3-7-11/h1-8,19H,9H2,(H2,14,17).
What are the key properties of 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea?
1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea has a molecular weight of 275.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea is sourced from PubChem (CID 87952832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).