1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea

C18H21N3O2S — CID 145175412

IUPAC1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
SMILESO=CC(Cc1ccccc1)NC(=O)NSNCCc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-14-17(13-16-9-5-2-6-10-16)20-18(23)21-24-19-12-11-15-7-3-1-4-8-15/h1-10,14,17,19H,11-13H2,(H2,20,21,23)
InChIKeyDBBHYTPXMRWERU-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.49
Rot. Bonds9

About 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea

1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea (PubChem CID 145175412) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea.

Molecular Properties

Compound Name1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
PubChem CID145175412
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
SMILESO=CC(Cc1ccccc1)NC(=O)NSNCCc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-14-17(13-16-9-5-2-6-10-16)20-18(23)21-24-19-12-11-15-7-3-1-4-8-15/h1-10,14,17,19H,11-13H2,(H2,20,21,23)
InChIKeyDBBHYTPXMRWERU-UHFFFAOYSA-N
XLogP2.49
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea?
The IUPAC name of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea (CID 145175412) is 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea.
What is the SMILES notation for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea?
The canonical SMILES for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea is O=CC(Cc1ccccc1)NC(=O)NSNCCc1ccccc1.
What is the InChIKey of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea?
The InChIKey is DBBHYTPXMRWERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-14-17(13-16-9-5-2-6-10-16)20-18(23)21-24-19-12-11-15-7-3-1-4-8-15/h1-10,14,17,19H,11-13H2,(H2,20,21,23).
What are the key properties of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea?
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea has a molecular weight of 343.45 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea is sourced from PubChem (CID 145175412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).