[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

C18H12BrFN2OS2 — CID 162669767

IUPAC[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[S@@](=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12BrFN2OS2/c1-25(23,22-11-21)15-8-4-12(5-9-15)16-10-17(19)24-18(16)13-2-6-14(20)7-3-13/h2-10H,1H3/t25-/m0/s1
InChIKeyCTSLLLKLGQJNHL-VWLOTQADSA-N
MW435.34 g/mol
LogP5.92
Rot. Bonds3

About [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 162669767) has the molecular formula C18H12BrFN2OS2 and a molecular weight of 435.34 g/mol. Its IUPAC name is [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID162669767
Molecular FormulaC18H12BrFN2OS2
Molecular Weight435.34 g/mol
Exact Mass433.96
IUPAC Name[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[S@@](=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12BrFN2OS2/c1-25(23,22-11-21)15-8-4-12(5-9-15)16-10-17(19)24-18(16)13-2-6-14(20)7-3-13/h2-10H,1H3/t25-/m0/s1
InChIKeyCTSLLLKLGQJNHL-VWLOTQADSA-N
XLogP5.92
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 162669767) is [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is C[S@@](=O)(=NC#N)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is CTSLLLKLGQJNHL-VWLOTQADSA-N. The full InChI is InChI=1S/C18H12BrFN2OS2/c1-25(23,22-11-21)15-8-4-12(5-9-15)16-10-17(19)24-18(16)13-2-6-14(20)7-3-13/h2-10H,1H3/t25-/m0/s1.
What are the key properties of [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 435.34 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-bromo-2-(4-fluorophenyl)thiophen-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 162669767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).