2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H8N4S — CID 13090226

IUPAC2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(N)nc1=S
InChIInChI=1S/C11H8N4S/c12-6-8-9(7-4-2-1-3-5-7)14-11(13)15-10(8)16/h1-5H,(H3,13,14,15,16)
InChIKeyNGYUGCOXEIFIMD-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.26
Rot. Bonds1

About 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 13090226) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID13090226
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[nH]c(N)nc1=S
InChIInChI=1S/C11H8N4S/c12-6-8-9(7-4-2-1-3-5-7)14-11(13)15-10(8)16/h1-5H,(H3,13,14,15,16)
InChIKeyNGYUGCOXEIFIMD-UHFFFAOYSA-N
XLogP2.26
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 13090226) is 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)[nH]c(N)nc1=S.
What is the InChIKey of 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is NGYUGCOXEIFIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c12-6-8-9(7-4-2-1-3-5-7)14-11(13)15-10(8)16/h1-5H,(H3,13,14,15,16).
What are the key properties of 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 228.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 13090226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).