4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

C18H21FN6S — CID 18933286

IUPAC4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILES[H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(C)c(=S)n1C
InChIInChI=1S/C18H21FN6S/c1-22-16(21)15(11-20)17(23(2)18(22)26)25-9-7-24(8-10-25)12-13-3-5-14(19)6-4-13/h3-6,21H,7-10,12H2,1-2H3/b21-16-
InChIKeyYUWSUPYEEAADEL-PGMHBOJBSA-N
MW372.47 g/mol
LogP1.91
Rot. Bonds3

About 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 18933286) has the molecular formula C18H21FN6S and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID18933286
Molecular FormulaC18H21FN6S
Molecular Weight372.47 g/mol
Exact Mass372.15
IUPAC Name4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILES[H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(C)c(=S)n1C
InChIInChI=1S/C18H21FN6S/c1-22-16(21)15(11-20)17(23(2)18(22)26)25-9-7-24(8-10-25)12-13-3-5-14(19)6-4-13/h3-6,21H,7-10,12H2,1-2H3/b21-16-
InChIKeyYUWSUPYEEAADEL-PGMHBOJBSA-N
XLogP1.91
TPSA63.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 18933286) is 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is [H]/N=c1/c(C#N)c(N2CCN(Cc3ccc(F)cc3)CC2)n(C)c(=S)n1C.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is YUWSUPYEEAADEL-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H21FN6S/c1-22-16(21)15(11-20)17(23(2)18(22)26)25-9-7-24(8-10-25)12-13-3-5-14(19)6-4-13/h3-6,21H,7-10,12H2,1-2H3/b21-16-.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile?
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 372.47 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 18933286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).