4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C14H14FN5S — CID 18933370

IUPAC4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/Cc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C14H14FN5S/c1-19-12(17)11(7-16)13(20(2)14(19)21)18-8-9-3-5-10(15)6-4-9/h3-6H,8,17H2,1-2H3/b18-13-
InChIKeyZABYVJPNBJNELY-AQTBWJFISA-N
MW303.37 g/mol
LogP1.79
Rot. Bonds2

About 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933370) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933370
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Name4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCn1c(N)c(C#N)/c(=N/Cc2ccc(F)cc2)n(C)c1=S
InChIInChI=1S/C14H14FN5S/c1-19-12(17)11(7-16)13(20(2)14(19)21)18-8-9-3-5-10(15)6-4-9/h3-6H,8,17H2,1-2H3/b18-13-
InChIKeyZABYVJPNBJNELY-AQTBWJFISA-N
XLogP1.79
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933370) is 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cn1c(N)c(C#N)/c(=N/Cc2ccc(F)cc2)n(C)c1=S.
What is the InChIKey of 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is ZABYVJPNBJNELY-AQTBWJFISA-N. The full InChI is InChI=1S/C14H14FN5S/c1-19-12(17)11(7-16)13(20(2)14(19)21)18-8-9-3-5-10(15)6-4-9/h3-6H,8,17H2,1-2H3/b18-13-.
What are the key properties of 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-fluorophenyl)methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).