1-amino-3-(2-bromo-6-fluorophenyl)thiourea

C7H7BrFN3S — CID 107601108

IUPAC1-amino-3-(2-bromo-6-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(F)cccc1Br
InChIInChI=1S/C7H7BrFN3S/c8-4-2-1-3-5(9)6(4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeyTZTGFMVWBAFCQP-UHFFFAOYSA-N
MW264.12 g/mol
LogP1.75
Rot. Bonds1

About 1-amino-3-(2-bromo-6-fluorophenyl)thiourea

1-amino-3-(2-bromo-6-fluorophenyl)thiourea (PubChem CID 107601108) has the molecular formula C7H7BrFN3S and a molecular weight of 264.12 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-6-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-bromo-6-fluorophenyl)thiourea
PubChem CID107601108
Molecular FormulaC7H7BrFN3S
Molecular Weight264.12 g/mol
Exact Mass262.95
IUPAC Name1-amino-3-(2-bromo-6-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(F)cccc1Br
InChIInChI=1S/C7H7BrFN3S/c8-4-2-1-3-5(9)6(4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeyTZTGFMVWBAFCQP-UHFFFAOYSA-N
XLogP1.75
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 51.75
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-(2-bromo-6-fluorophenyl)thiourea?
The IUPAC name of 1-amino-3-(2-bromo-6-fluorophenyl)thiourea (CID 107601108) is 1-amino-3-(2-bromo-6-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-bromo-6-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-bromo-6-fluorophenyl)thiourea is NNC(=S)Nc1c(F)cccc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-6-fluorophenyl)thiourea?
The InChIKey is TZTGFMVWBAFCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN3S/c8-4-2-1-3-5(9)6(4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(2-bromo-6-fluorophenyl)thiourea?
1-amino-3-(2-bromo-6-fluorophenyl)thiourea has a molecular weight of 264.12 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-6-fluorophenyl)thiourea is sourced from PubChem (CID 107601108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).