4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H10N4OS — CID 11572440

IUPAC4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c(=S)nc(N)c2C#N)cc1
InChIInChI=1S/C12H10N4OS/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(14)16-12(18)15-10/h2-5H,1H3,(H3,14,15,16,18)
InChIKeyFCIXIXBJVMNUAP-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.27
Rot. Bonds2

About 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 11572440) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID11572440
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c(=S)nc(N)c2C#N)cc1
InChIInChI=1S/C12H10N4OS/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(14)16-12(18)15-10/h2-5H,1H3,(H3,14,15,16,18)
InChIKeyFCIXIXBJVMNUAP-UHFFFAOYSA-N
XLogP2.27
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
2-amino-4-(4-methoxyphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 4161738
3-amino-5-(4-methoxyphenyl)-1,2-oxazole-4-carbonitrile
CID 83704376
2-amino-6-[4-(4-methoxyphenoxy)phenyl]pyridine-3,4,5-tricarbonitrile
CID 1488060
2-amino-6-tert-butyl-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 17384299
3-amino-1-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 23823826
6-(4-methoxyphenyl)-4,5-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82120081
2-amino-6-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3375509
2-amino-6-(4-methoxyphenyl)-4-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carbonitrile
CID 3371344
2-amino-4-(4-methoxyphenyl)-6-pyridin-4-ylpyridine-3-carbonitrile
CID 4636662
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
5-amino-4-(4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 28805707

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 11572440) is 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2[nH]c(=S)nc(N)c2C#N)cc1.
What is the InChIKey of 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is FCIXIXBJVMNUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-17-8-4-2-7(3-5-8)10-9(6-13)11(14)16-12(18)15-10/h2-5H,1H3,(H3,14,15,16,18).
What are the key properties of 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 258.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 11572440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).