1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea

C14H10BrCl2FN2S — CID 3345251

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C14H10BrCl2FN2S/c15-12-3-8(1-2-13(12)18)7-19-14(21)20-11-5-9(16)4-10(17)6-11/h1-6H,7H2,(H2,19,20,21)
InChIKeyYZWRCKQHMSKWPJ-UHFFFAOYSA-N
MW408.12 g/mol
LogP5.38
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea

1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 3345251) has the molecular formula C14H10BrCl2FN2S and a molecular weight of 408.12 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID3345251
Molecular FormulaC14H10BrCl2FN2S
Molecular Weight408.12 g/mol
Exact Mass405.91
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C14H10BrCl2FN2S/c15-12-3-8(1-2-13(12)18)7-19-14(21)20-11-5-9(16)4-10(17)6-11/h1-6H,7H2,(H2,19,20,21)
InChIKeyYZWRCKQHMSKWPJ-UHFFFAOYSA-N
XLogP5.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.12
LogP ≤ 55.38
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-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea (CID 3345251) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea is Fc1ccc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is YZWRCKQHMSKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2FN2S/c15-12-3-8(1-2-13(12)18)7-19-14(21)20-11-5-9(16)4-10(17)6-11/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 408.12 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 3345251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).