1-acetamido-3-phenylthiourea

C9H11N3OS — CID 4191462

IUPAC1-acetamido-3-phenylthiourea
SMILESCC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C9H11N3OS/c1-7(13)11-12-9(14)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H2,10,12,14)
InChIKeyCCUVLDJKNQKTJS-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.02
Rot. Bonds1

About 1-acetamido-3-phenylthiourea

1-acetamido-3-phenylthiourea (PubChem CID 4191462) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-acetamido-3-phenylthiourea.

Molecular Properties

Compound Name1-acetamido-3-phenylthiourea
PubChem CID4191462
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-acetamido-3-phenylthiourea
SMILESCC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C9H11N3OS/c1-7(13)11-12-9(14)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H2,10,12,14)
InChIKeyCCUVLDJKNQKTJS-UHFFFAOYSA-N
XLogP1.02
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-phenylthiourea?
The IUPAC name of 1-acetamido-3-phenylthiourea (CID 4191462) is 1-acetamido-3-phenylthiourea.
What is the SMILES notation for 1-acetamido-3-phenylthiourea?
The canonical SMILES for 1-acetamido-3-phenylthiourea is CC(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-acetamido-3-phenylthiourea?
The InChIKey is CCUVLDJKNQKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(13)11-12-9(14)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H2,10,12,14).
What are the key properties of 1-acetamido-3-phenylthiourea?
1-acetamido-3-phenylthiourea has a molecular weight of 209.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-phenylthiourea is sourced from PubChem (CID 4191462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).