2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile

C16H8N6O2S2 — CID 10691188

IUPAC2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(S)nc(-c2ccc(-c3nc(S)c(C#N)c(=O)[nH]3)cc2)[nH]c1=O
InChIInChI=1S/C16H8N6O2S2/c17-5-9-13(23)19-11(21-15(9)25)7-1-2-8(4-3-7)12-20-14(24)10(6-18)16(26)22-12/h1-4H,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyXWSAOCPPKXVMBD-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.51
Rot. Bonds2

About 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile

2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile (PubChem CID 10691188) has the molecular formula C16H8N6O2S2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile
PubChem CID10691188
Molecular FormulaC16H8N6O2S2
Molecular Weight380.41 g/mol
Exact Mass380.02
IUPAC Name2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(S)nc(-c2ccc(-c3nc(S)c(C#N)c(=O)[nH]3)cc2)[nH]c1=O
InChIInChI=1S/C16H8N6O2S2/c17-5-9-13(23)19-11(21-15(9)25)7-1-2-8(4-3-7)12-20-14(24)10(6-18)16(26)22-12/h1-4H,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyXWSAOCPPKXVMBD-UHFFFAOYSA-N
XLogP1.51
TPSA139.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
2-[4-(aminomethyl)phenyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136901658
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
2-[4-(diethylamino)phenyl]-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229665
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(oxan-4-yl)-6-oxo-2-pyridin-4-yl-1H-pyrimidine-5-carbonitrile
CID 137291673
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
CID 87113714
4-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)benzonitrile
CID 135411211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile (CID 10691188) is 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(S)nc(-c2ccc(-c3nc(S)c(C#N)c(=O)[nH]3)cc2)[nH]c1=O.
What is the InChIKey of 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is XWSAOCPPKXVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N6O2S2/c17-5-9-13(23)19-11(21-15(9)25)7-1-2-8(4-3-7)12-20-14(24)10(6-18)16(26)22-12/h1-4H,(H2,19,21,23,25)(H2,20,22,24,26).
What are the key properties of 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile?
2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-6-oxo-4-sulfanyl-1H-pyrimidin-2-yl)phenyl]-6-oxo-4-sulfanyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 10691188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).