1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea

C14H11Br2FN2S — CID 19679788

IUPAC1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C14H11Br2FN2S/c1-8-2-4-10(5-3-8)18-14(20)19-13-11(16)6-9(15)7-12(13)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyRFJQFPBKHXBSDF-UHFFFAOYSA-N
MW418.13 g/mol
LogP5.47
Rot. Bonds2

About 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea

1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea (PubChem CID 19679788) has the molecular formula C14H11Br2FN2S and a molecular weight of 418.13 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
PubChem CID19679788
Molecular FormulaC14H11Br2FN2S
Molecular Weight418.13 g/mol
Exact Mass415.90
IUPAC Name1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1
InChIInChI=1S/C14H11Br2FN2S/c1-8-2-4-10(5-3-8)18-14(20)19-13-11(16)6-9(15)7-12(13)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyRFJQFPBKHXBSDF-UHFFFAOYSA-N
XLogP5.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.13
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679834
1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
CID 19679840
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679820
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
CID 19679745
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea (CID 19679788) is 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2c(F)cc(Br)cc2Br)cc1.
What is the InChIKey of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea?
The InChIKey is RFJQFPBKHXBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2FN2S/c1-8-2-4-10(5-3-8)18-14(20)19-13-11(16)6-9(15)7-12(13)17/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea?
1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea has a molecular weight of 418.13 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19679788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).