1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea

C15H13BrClFN2S — CID 3754043

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H13BrClFN2S/c1-9-12(17)3-2-4-14(9)20-15(21)19-8-10-7-11(16)5-6-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyYMJVJCYXCCVYGJ-UHFFFAOYSA-N
MW387.71 g/mol
LogP5.04
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea

1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 3754043) has the molecular formula C15H13BrClFN2S and a molecular weight of 387.71 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID3754043
Molecular FormulaC15H13BrClFN2S
Molecular Weight387.71 g/mol
Exact Mass385.97
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H13BrClFN2S/c1-9-12(17)3-2-4-14(9)20-15(21)19-8-10-7-11(16)5-6-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21)
InChIKeyYMJVJCYXCCVYGJ-UHFFFAOYSA-N
XLogP5.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea (CID 3754043) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea is Cc1c(Cl)cccc1NC(=S)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is YMJVJCYXCCVYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN2S/c1-9-12(17)3-2-4-14(9)20-15(21)19-8-10-7-11(16)5-6-13(10)18/h2-7H,8H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 387.71 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 3754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).