1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea

C14H11BrClFN2S — CID 3730918

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H11BrClFN2S/c15-12-7-9(1-6-13(12)17)8-18-14(20)19-11-4-2-10(16)3-5-11/h1-7H,8H2,(H2,18,19,20)
InChIKeyGLZCBDJCURLMTC-UHFFFAOYSA-N
MW373.68 g/mol
LogP4.73
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea

1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea (PubChem CID 3730918) has the molecular formula C14H11BrClFN2S and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea
PubChem CID3730918
Molecular FormulaC14H11BrClFN2S
Molecular Weight373.68 g/mol
Exact Mass371.95
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C14H11BrClFN2S/c15-12-7-9(1-6-13(12)17)8-18-14(20)19-11-4-2-10(16)3-5-11/h1-7H,8H2,(H2,18,19,20)
InChIKeyGLZCBDJCURLMTC-UHFFFAOYSA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 54.73
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-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea (CID 3730918) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea is Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is GLZCBDJCURLMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2S/c15-12-7-9(1-6-13(12)17)8-18-14(20)19-11-4-2-10(16)3-5-11/h1-7H,8H2,(H2,18,19,20).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 373.68 g/mol, XLogP of 4.73, 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-(4-chlorophenyl)thiourea is sourced from PubChem (CID 3730918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).