[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

C9H10FN3OS — CID 129391350

IUPAC[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[S@](=O)(=NC#N)c1ccc(CN)c(F)c1
InChIInChI=1S/C9H10FN3OS/c1-15(14,13-6-12)8-3-2-7(5-11)9(10)4-8/h2-4H,5,11H2,1H3/t15-/m1/s1
InChIKeyKJGMAYRMDSQTDO-OAHLLOKOSA-N
MW227.26 g/mol
LogP1.22
Rot. Bonds2

About [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide

[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 129391350) has the molecular formula C9H10FN3OS and a molecular weight of 227.26 g/mol. Its IUPAC name is [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID129391350
Molecular FormulaC9H10FN3OS
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESC[S@](=O)(=NC#N)c1ccc(CN)c(F)c1
InChIInChI=1S/C9H10FN3OS/c1-15(14,13-6-12)8-3-2-7(5-11)9(10)4-8/h2-4H,5,11H2,1H3/t15-/m1/s1
InChIKeyKJGMAYRMDSQTDO-OAHLLOKOSA-N
XLogP1.22
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide 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 [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 129391350) is [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is C[S@](=O)(=NC#N)c1ccc(CN)c(F)c1.
What is the InChIKey of [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is KJGMAYRMDSQTDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C9H10FN3OS/c1-15(14,13-6-12)8-3-2-7(5-11)9(10)4-8/h2-4H,5,11H2,1H3/t15-/m1/s1.
What are the key properties of [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 227.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(aminomethyl)-3-fluorophenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 129391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).