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

C11H9FN4O3S — CID 126601240

IUPAC1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1cccc(F)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9FN4O3S/c12-8-3-1-2-7(4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17)
InChIKeyDKPAATTVQUQUQM-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.51
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 126601240) has the molecular formula C11H9FN4O3S and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID126601240
Molecular FormulaC11H9FN4O3S
Molecular Weight296.28 g/mol
Exact Mass296.04
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1cccc(F)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9FN4O3S/c12-8-3-1-2-7(4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17)
InChIKeyDKPAATTVQUQUQM-UHFFFAOYSA-N
XLogP2.51
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.51
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

1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
CID 155551067
methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 142331235
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-[(3-fluorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898501
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
1-(3-chlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 4672772
1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 91213016
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
2-[5-chloro-2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 87553230
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 126601240) is 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCc1cccc(F)c1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is DKPAATTVQUQUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3S/c12-8-3-1-2-7(4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 296.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 126601240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).