5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide

C16H16BrFN2S — CID 114891744

IUPAC5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1F)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrFN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyKOKPIWWNLRSCKO-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.42
Rot. Bonds4

About 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide

5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide (PubChem CID 114891744) has the molecular formula C16H16BrFN2S and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide
PubChem CID114891744
Molecular FormulaC16H16BrFN2S
Molecular Weight367.29 g/mol
Exact Mass366.02
IUPAC Name5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide
SMILESCC(c1ccccc1F)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H16BrFN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyKOKPIWWNLRSCKO-UHFFFAOYSA-N
XLogP4.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide (CID 114891744) is 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide is CC(c1ccccc1F)N(C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is KOKPIWWNLRSCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2S/c1-10(12-5-3-4-6-14(12)18)20(2)15-8-7-11(17)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide?
5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide has a molecular weight of 367.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).