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

C14H10Br2ClFN2S — CID 19679820

IUPAC1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1c(F)cc(Br)cc1Br
InChIInChI=1S/C14H10Br2ClFN2S/c1-7-10(17)3-2-4-12(7)19-14(21)20-13-9(16)5-8(15)6-11(13)18/h2-6H,1H3,(H2,19,20,21)
InChIKeyJLQVXLQBZPVPCV-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.12
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (PubChem CID 19679820) has the molecular formula C14H10Br2ClFN2S and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
PubChem CID19679820
Molecular FormulaC14H10Br2ClFN2S
Molecular Weight452.57 g/mol
Exact Mass449.86
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1c(F)cc(Br)cc1Br
InChIInChI=1S/C14H10Br2ClFN2S/c1-7-10(17)3-2-4-12(7)19-14(21)20-13-9(16)5-8(15)6-11(13)18/h2-6H,1H3,(H2,19,20,21)
InChIKeyJLQVXLQBZPVPCV-UHFFFAOYSA-N
XLogP6.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.12
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-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
CID 19679788
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-(4-acetylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea
CID 19679834
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
2,4-dibromo-N-(3-chloro-2-methylphenyl)benzamide
CID 113345152
1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902665
1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 19686142

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea (CID 19679820) is 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is Cc1c(Cl)cccc1NC(=S)Nc1c(F)cc(Br)cc1Br.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
The InChIKey is JLQVXLQBZPVPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFN2S/c1-7-10(17)3-2-4-12(7)19-14(21)20-13-9(16)5-8(15)6-11(13)18/h2-6H,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea has a molecular weight of 452.57 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2,4-dibromo-6-fluorophenyl)thiourea is sourced from PubChem (CID 19679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).