2-phenylethylthiourea

C9H12N2S — CID 735845

IUPAC2-phenylethylthiourea
SMILESNC(=S)NCCc1ccccc1
InChIInChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)
InChIKeyOFVGPHQYOCKLLM-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.06
Rot. Bonds3

About 2-phenylethylthiourea

2-phenylethylthiourea (PubChem CID 735845) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-phenylethylthiourea.

Molecular Properties

Compound Name2-phenylethylthiourea
PubChem CID735845
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-phenylethylthiourea
SMILESNC(=S)NCCc1ccccc1
InChIInChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)
InChIKeyOFVGPHQYOCKLLM-UHFFFAOYSA-N
XLogP1.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-phenylethylthiourea?
The IUPAC name of 2-phenylethylthiourea (CID 735845) is 2-phenylethylthiourea.
What is the SMILES notation for 2-phenylethylthiourea?
The canonical SMILES for 2-phenylethylthiourea is NC(=S)NCCc1ccccc1.
What is the InChIKey of 2-phenylethylthiourea?
The InChIKey is OFVGPHQYOCKLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12).
What are the key properties of 2-phenylethylthiourea?
2-phenylethylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethylthiourea is sourced from PubChem (CID 735845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).