1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C11H12N4O2S — CID 47360426

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCc1ccccc1CO)Nc1nncs1
InChIInChI=1S/C11H12N4O2S/c16-6-9-4-2-1-3-8(9)5-12-10(17)14-11-15-13-7-18-11/h1-4,7,16H,5-6H2,(H2,12,14,15,17)
InChIKeyHKHYARAJLWBBSJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.35
Rot. Bonds4

About 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 47360426) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID47360426
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCc1ccccc1CO)Nc1nncs1
InChIInChI=1S/C11H12N4O2S/c16-6-9-4-2-1-3-8(9)5-12-10(17)14-11-15-13-7-18-11/h1-4,7,16H,5-6H2,(H2,12,14,15,17)
InChIKeyHKHYARAJLWBBSJ-UHFFFAOYSA-N
XLogP1.35
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 47360426) is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(NCc1ccccc1CO)Nc1nncs1.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HKHYARAJLWBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-6-9-4-2-1-3-8(9)5-12-10(17)14-11-15-13-7-18-11/h1-4,7,16H,5-6H2,(H2,12,14,15,17).
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 264.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 47360426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).