5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide

C16H16BrFN2S — CID 114891946

IUPAC5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2C(N)=S)cc1F
InChIInChI=1S/C16H16BrFN2S/c1-9-3-4-11(7-14(9)18)10(2)20-15-6-5-12(17)8-13(15)16(19)21/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyBHOHKTYZFLYHET-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.70
Rot. Bonds4

About 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide

5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide (PubChem CID 114891946) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide
PubChem CID114891946
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2C(N)=S)cc1F
InChIInChI=1S/C16H16BrFN2S/c1-9-3-4-11(7-14(9)18)10(2)20-15-6-5-12(17)8-13(15)16(19)21/h3-8,10,20H,1-2H3,(H2,19,21)
InChIKeyBHOHKTYZFLYHET-UHFFFAOYSA-N
XLogP4.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide (CID 114891946) is 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide is Cc1ccc(C(C)Nc2ccc(Br)cc2C(N)=S)cc1F.
What is the InChIKey of 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is BHOHKTYZFLYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-9-3-4-11(7-14(9)18)10(2)20-15-6-5-12(17)8-13(15)16(19)21/h3-8,10,20H,1-2H3,(H2,19,21).
What are the key properties of 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide?
5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(3-fluoro-4-methylphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 114891946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).