1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea

C10H11BrClFN2S — CID 107610824

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H11BrClFN2S/c1-5(2)14-10(16)15-9-7(11)3-6(13)4-8(9)12/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyDLLYFAJQNHCWPS-UHFFFAOYSA-N
MW325.63 g/mol
LogP3.94
Rot. Bonds2

About 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea

1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea (PubChem CID 107610824) has the molecular formula C10H11BrClFN2S and a molecular weight of 325.63 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea
PubChem CID107610824
Molecular FormulaC10H11BrClFN2S
Molecular Weight325.63 g/mol
Exact Mass323.95
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C10H11BrClFN2S/c1-5(2)14-10(16)15-9-7(11)3-6(13)4-8(9)12/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyDLLYFAJQNHCWPS-UHFFFAOYSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 53.94
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-Bromo-2-chlorophenyl)-3-methylthiourea
CID 2240581
N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
CID 19653631
N'-(4-bromo-2-chlorophenyl)-N,N-dimethylthiourea
CID 2731288
1-(2-Bromo-6-chloro-4-fluorophenyl)-1-methylguanidine
CID 57046931
1-(2-Bromo-4-chlorophenyl)-3,3-dimethylthiourea
CID 86221900
1-(4-Bromo-2-chlorophenyl)-3-(2-fluorophenyl)thiourea
CID 2101112
1-Butyl-3-(2-chloro-4-fluorophenyl)thiourea
CID 8669064
1-(2-Chloro-4-fluorophenyl)-3-ethylthiourea
CID 8669065
1-(2-Chloro-4-fluorophenyl)-3-propan-2-ylthiourea
CID 8669072
1-(2-Chloro-4-fluorophenyl)-3-propylthiourea
CID 8669077
1-(4-Bromo-2-chlorophenyl)-3-(2,4-difluorophenyl)thiourea
CID 17299782
1-(4-Bromo-2-chlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17299783

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea (CID 107610824) is 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea?
The InChIKey is DLLYFAJQNHCWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClFN2S/c1-5(2)14-10(16)15-9-7(11)3-6(13)4-8(9)12/h3-5H,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea?
1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea has a molecular weight of 325.63 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 107610824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).