2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile

C15H14N4S2 — CID 5284828

IUPAC2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SC/C=C/c2ccccc2)c1C#N
InChIInChI=1S/C15H14N4S2/c1-20-13-12(10-16)14(19-15(17)18-13)21-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H2,17,18,19)/b8-5+
InChIKeyVGPUETBOBGPAEL-VMPITWQZSA-N
MW314.44 g/mol
LogP3.46
Rot. Bonds5

About 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile

2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 5284828) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID5284828
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SC/C=C/c2ccccc2)c1C#N
InChIInChI=1S/C15H14N4S2/c1-20-13-12(10-16)14(19-15(17)18-13)21-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H2,17,18,19)/b8-5+
InChIKeyVGPUETBOBGPAEL-VMPITWQZSA-N
XLogP3.46
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
4-(((4,6-Diaminopyrimidin-2-yl)thio)methyl)benzonitrile
CID 864773
2-(4,6-Diamino-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 1094282
4-Amino-2-(4-methylphenyl)-6-(methylthio)pyrimidine-5-carbonitrile
CID 2726872
2-(Benzylthio)-4,6-pyrimidinediamine
CID 675042
6-[(4-Methylphenyl)sulfanyl]pyrimidine-2,4-Diamine
CID 11096469
2-Methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
CID 2801148
4,6-Bis(benzylsulfanyl)pyrimidin-2-amine
CID 237624
2-Amino-4-(methylsulfanyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidine-5-carbonitrile
CID 683719
4-Chloro-6-[(4-methylphenyl)sulfanyl]-2-pyrimidinamine
CID 1484520
2-[(3-Fluorophenyl)methylthio]pyrimidine-4,6-diamine
CID 845666

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile (CID 5284828) is 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SC/C=C/c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is VGPUETBOBGPAEL-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14N4S2/c1-20-13-12(10-16)14(19-15(17)18-13)21-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H2,17,18,19)/b8-5+.
What are the key properties of 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile?
2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 314.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-6-[(E)-3-phenylprop-2-enyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 5284828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).