6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile

C18H14N4S — CID 5297911

IUPAC6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)nc2=S)cc1
InChIInChI=1S/C18H14N4S/c1-12-7-9-14(10-8-12)22-17(20)15(11-19)16(21-18(22)23)13-5-3-2-4-6-13/h2-10H,20H2,1H3
InChIKeyVRCWXZJWUJTEAL-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.03
Rot. Bonds2

About 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile

6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile (PubChem CID 5297911) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile
PubChem CID5297911
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)nc2=S)cc1
InChIInChI=1S/C18H14N4S/c1-12-7-9-14(10-8-12)22-17(20)15(11-19)16(21-18(22)23)13-5-3-2-4-6-13/h2-10H,20H2,1H3
InChIKeyVRCWXZJWUJTEAL-UHFFFAOYSA-N
XLogP4.03
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile (CID 5297911) is 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile is Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)nc2=S)cc1.
What is the InChIKey of 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile?
The InChIKey is VRCWXZJWUJTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-12-7-9-14(10-8-12)22-17(20)15(11-19)16(21-18(22)23)13-5-3-2-4-6-13/h2-10H,20H2,1H3.
What are the key properties of 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile?
6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile has a molecular weight of 318.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile is sourced from PubChem (CID 5297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).