1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea

C8H9BrFN3S — CID 51000214

IUPAC1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NN)c(F)cc1Br
InChIInChI=1S/C8H9BrFN3S/c1-4-2-7(12-8(14)13-11)6(10)3-5(4)9/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyUFVQFLOEEVZBOA-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.06
Rot. Bonds1

About 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea

1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea (PubChem CID 51000214) has the molecular formula C8H9BrFN3S and a molecular weight of 278.15 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea
PubChem CID51000214
Molecular FormulaC8H9BrFN3S
Molecular Weight278.15 g/mol
Exact Mass276.97
IUPAC Name1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NN)c(F)cc1Br
InChIInChI=1S/C8H9BrFN3S/c1-4-2-7(12-8(14)13-11)6(10)3-5(4)9/h2-3H,11H2,1H3,(H2,12,13,14)
InChIKeyUFVQFLOEEVZBOA-UHFFFAOYSA-N
XLogP2.06
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea (CID 51000214) is 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea is Cc1cc(NC(=S)NN)c(F)cc1Br.
What is the InChIKey of 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea?
The InChIKey is UFVQFLOEEVZBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN3S/c1-4-2-7(12-8(14)13-11)6(10)3-5(4)9/h2-3H,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea?
1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea has a molecular weight of 278.15 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromo-2-fluoro-5-methylphenyl)thiourea is sourced from PubChem (CID 51000214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).