1-(4-acetylphenyl)-3-methyl-1-sulfanylurea

C10H12N2O2S — CID 87614823

IUPAC1-(4-acetylphenyl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccc(C(C)=O)cc1
InChIInChI=1S/C10H12N2O2S/c1-7(13)8-3-5-9(6-4-8)12(15)10(14)11-2/h3-6,15H,1-2H3,(H,11,14)
InChIKeyBDMBKMPNMLBAGT-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.88
Rot. Bonds2

About 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea

1-(4-acetylphenyl)-3-methyl-1-sulfanylurea (PubChem CID 87614823) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-methyl-1-sulfanylurea
PubChem CID87614823
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name1-(4-acetylphenyl)-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ccc(C(C)=O)cc1
InChIInChI=1S/C10H12N2O2S/c1-7(13)8-3-5-9(6-4-8)12(15)10(14)11-2/h3-6,15H,1-2H3,(H,11,14)
InChIKeyBDMBKMPNMLBAGT-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-acetylphenyl)-3-methyl-1-sulfanylurea?
The IUPAC name of 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea (CID 87614823) is 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea is CNC(=O)N(S)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea?
The InChIKey is BDMBKMPNMLBAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-7(13)8-3-5-9(6-4-8)12(15)10(14)11-2/h3-6,15H,1-2H3,(H,11,14).
What are the key properties of 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea?
1-(4-acetylphenyl)-3-methyl-1-sulfanylurea has a molecular weight of 224.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-methyl-1-sulfanylurea is sourced from PubChem (CID 87614823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).