1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea

C16H12N4O3S — CID 19257149

IUPAC1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H12N4O3S/c21-15(17-12-7-4-8-13(9-12)20(22)23)19-16-18-14(10-24-16)11-5-2-1-3-6-11/h1-10H,(H2,17,18,19,21)
InChIKeyUJRJAZDAWUSWRK-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.36
Rot. Bonds4

About 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea

1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea (PubChem CID 19257149) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
PubChem CID19257149
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H12N4O3S/c21-15(17-12-7-4-8-13(9-12)20(22)23)19-16-18-14(10-24-16)11-5-2-1-3-6-11/h1-10H,(H2,17,18,19,21)
InChIKeyUJRJAZDAWUSWRK-UHFFFAOYSA-N
XLogP4.36
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea (CID 19257149) is 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea?
The InChIKey is UJRJAZDAWUSWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-15(17-12-7-4-8-13(9-12)20(22)23)19-16-18-14(10-24-16)11-5-2-1-3-6-11/h1-10H,(H2,17,18,19,21).
What are the key properties of 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea?
1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea has a molecular weight of 340.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 19257149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).