1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea

C17H14N4O3S — CID 126611727

IUPAC1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-c2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H14N4O3S/c22-16(20-17-19-11-15(25-17)21(23)24)18-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,18,19,20,22)
InChIKeyKADGVQYICBXHBR-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.04
Rot. Bonds5

About 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea

1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea (PubChem CID 126611727) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea
PubChem CID126611727
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-c2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C17H14N4O3S/c22-16(20-17-19-11-15(25-17)21(23)24)18-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,18,19,20,22)
InChIKeyKADGVQYICBXHBR-UHFFFAOYSA-N
XLogP4.04
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.04
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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Related Compounds

2-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2939776
N-(5-nitro-1,3-thiazol-2-yl)-2,2-diphenylacetamide
CID 4598640
2-[4-(2-methylpropyl)phenyl]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 137638362
N-Benzyl-N'-(5-nitro-1,3-thiazol-2-yl)urea
CID 10286133
1-(5-Nitro-1,3-thiazol-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 126601212
1-[(3-Bromophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601214
1-[(4-Bromophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601224
1-[(3-Chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611756
N-(5-nitro-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 3257789
4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 5186849
1-[(4-Fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 91620345
1-[(4-Chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601209

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea?
The IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea (CID 126611727) is 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea.
What is the SMILES notation for 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea?
The canonical SMILES for 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea is O=C(NCc1ccc(-c2ccccc2)cc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea?
The InChIKey is KADGVQYICBXHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16(20-17-19-11-15(25-17)21(23)24)18-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,11H,10H2,(H2,18,19,20,22).
What are the key properties of 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea?
1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea has a molecular weight of 354.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1,3-thiazol-2-yl)-3-[(4-phenylphenyl)methyl]urea is sourced from PubChem (CID 126611727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).