1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea

C21H17ClN4O2S — CID 22302184

IUPAC1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea
SMILESNC(=O)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-14-9-11-15(12-10-14)26(21(23)28)24-20(27)13-25-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)25/h1-12H,13H2,(H2,23,28)(H,24,27)
InChIKeyYGZLQZINMKFBOX-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.56
Rot. Bonds3

About 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea

1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea (PubChem CID 22302184) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea
PubChem CID22302184
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea
SMILESNC(=O)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-14-9-11-15(12-10-14)26(21(23)28)24-20(27)13-25-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)25/h1-12H,13H2,(H2,23,28)(H,24,27)
InChIKeyYGZLQZINMKFBOX-UHFFFAOYSA-N
XLogP4.56
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea (CID 22302184) is 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea is NC(=O)N(NC(=O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea?
The InChIKey is YGZLQZINMKFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-14-9-11-15(12-10-14)26(21(23)28)24-20(27)13-25-16-5-1-3-7-18(16)29-19-8-4-2-6-17(19)25/h1-12H,13H2,(H2,23,28)(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea?
1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea has a molecular weight of 424.91 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[(2-phenothiazin-10-ylacetyl)amino]urea is sourced from PubChem (CID 22302184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).