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

C16H15FN2OS — CID 130252879

IUPAC[[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCCc1ccc(-c2ccc(S(C)(=O)=NC#N)cc2)cc1F
InChIInChI=1S/C16H15FN2OS/c1-3-12-4-5-14(10-16(12)17)13-6-8-15(9-7-13)21(2,20)19-11-18/h4-10H,3H2,1-2H3
InChIKeyMKZRTNPDHFNWAE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.99
Rot. Bonds3

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

[[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 130252879) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID130252879
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name[[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCCc1ccc(-c2ccc(S(C)(=O)=NC#N)cc2)cc1F
InChIInChI=1S/C16H15FN2OS/c1-3-12-4-5-14(10-16(12)17)13-6-8-15(9-7-13)21(2,20)19-11-18/h4-10H,3H2,1-2H3
InChIKeyMKZRTNPDHFNWAE-UHFFFAOYSA-N
XLogP3.99
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[4-(4-ethyl-3-fluorophenyl)phenyl]-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-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 130252879) is [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is CCc1ccc(-c2ccc(S(C)(=O)=NC#N)cc2)cc1F.
What is the InChIKey of [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is MKZRTNPDHFNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-3-12-4-5-14(10-16(12)17)13-6-8-15(9-7-13)21(2,20)19-11-18/h4-10H,3H2,1-2H3.
What are the key properties of [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 302.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-ethyl-3-fluorophenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 130252879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).