1-acetyl-1-anilinothiourea

C9H11N3OS — CID 130017770

IUPAC1-acetyl-1-anilinothiourea
SMILESCC(=O)N(Nc1ccccc1)C(N)=S
InChIInChI=1S/C9H11N3OS/c1-7(13)12(9(10)14)11-8-5-3-2-4-6-8/h2-6,11H,1H3,(H2,10,14)
InChIKeyBYPGSCOHEDEEPC-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.11
Rot. Bonds2

About 1-acetyl-1-anilinothiourea

1-acetyl-1-anilinothiourea (PubChem CID 130017770) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-acetyl-1-anilinothiourea.

Molecular Properties

Compound Name1-acetyl-1-anilinothiourea
PubChem CID130017770
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-acetyl-1-anilinothiourea
SMILESCC(=O)N(Nc1ccccc1)C(N)=S
InChIInChI=1S/C9H11N3OS/c1-7(13)12(9(10)14)11-8-5-3-2-4-6-8/h2-6,11H,1H3,(H2,10,14)
InChIKeyBYPGSCOHEDEEPC-UHFFFAOYSA-N
XLogP1.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-acetyl-1-anilinothiourea?
The IUPAC name of 1-acetyl-1-anilinothiourea (CID 130017770) is 1-acetyl-1-anilinothiourea.
What is the SMILES notation for 1-acetyl-1-anilinothiourea?
The canonical SMILES for 1-acetyl-1-anilinothiourea is CC(=O)N(Nc1ccccc1)C(N)=S.
What is the InChIKey of 1-acetyl-1-anilinothiourea?
The InChIKey is BYPGSCOHEDEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(13)12(9(10)14)11-8-5-3-2-4-6-8/h2-6,11H,1H3,(H2,10,14).
What are the key properties of 1-acetyl-1-anilinothiourea?
1-acetyl-1-anilinothiourea has a molecular weight of 209.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-1-anilinothiourea is sourced from PubChem (CID 130017770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).