(2,6-dibromo-4-nitrophenyl)thiourea

C7H5Br2N3O2S — CID 3776125

IUPAC(2,6-dibromo-4-nitrophenyl)thiourea
SMILESNC(=S)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5Br2N3O2S/c8-4-1-3(12(13)14)2-5(9)6(4)11-7(10)15/h1-2H,(H3,10,11,15)
InChIKeyPLMPJKISULNZGB-UHFFFAOYSA-N
MW355.01 g/mol
LogP2.78
Rot. Bonds2

About (2,6-dibromo-4-nitrophenyl)thiourea

(2,6-dibromo-4-nitrophenyl)thiourea (PubChem CID 3776125) has the molecular formula C7H5Br2N3O2S and a molecular weight of 355.01 g/mol. Its IUPAC name is (2,6-dibromo-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name(2,6-dibromo-4-nitrophenyl)thiourea
PubChem CID3776125
Molecular FormulaC7H5Br2N3O2S
Molecular Weight355.01 g/mol
Exact Mass352.85
IUPAC Name(2,6-dibromo-4-nitrophenyl)thiourea
SMILESNC(=S)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5Br2N3O2S/c8-4-1-3(12(13)14)2-5(9)6(4)11-7(10)15/h1-2H,(H3,10,11,15)
InChIKeyPLMPJKISULNZGB-UHFFFAOYSA-N
XLogP2.78
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.01
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
(2-bromo-4-chloro-6-nitrophenyl)thiourea
CID 169356003
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
(2,6-dibromo-4-sulfamoylphenyl)thiourea
CID 86202105
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
(2,5-dibromo-4-nitrophenyl)thiourea
CID 87096125
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
2-(4-chloropyrazol-1-yl)-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 19524825
N-(2,6-dibromo-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526405
(2-methyl-4-nitrophenyl)thiourea
CID 3723044

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-nitrophenyl)thiourea?
The IUPAC name of (2,6-dibromo-4-nitrophenyl)thiourea (CID 3776125) is (2,6-dibromo-4-nitrophenyl)thiourea.
What is the SMILES notation for (2,6-dibromo-4-nitrophenyl)thiourea?
The canonical SMILES for (2,6-dibromo-4-nitrophenyl)thiourea is NC(=S)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2,6-dibromo-4-nitrophenyl)thiourea?
The InChIKey is PLMPJKISULNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2N3O2S/c8-4-1-3(12(13)14)2-5(9)6(4)11-7(10)15/h1-2H,(H3,10,11,15).
What are the key properties of (2,6-dibromo-4-nitrophenyl)thiourea?
(2,6-dibromo-4-nitrophenyl)thiourea has a molecular weight of 355.01 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-nitrophenyl)thiourea is sourced from PubChem (CID 3776125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).