4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile

C11H9N3S2 — CID 952028

IUPAC4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)sc2=S)cc1
InChIInChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)14-10(13)9(6-12)16-11(14)15/h2-5H,13H2,1H3
InChIKeyXPSDGXOQECJBBM-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.03
Rot. Bonds1

About 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile

4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile (PubChem CID 952028) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
PubChem CID952028
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)sc2=S)cc1
InChIInChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)14-10(13)9(6-12)16-11(14)15/h2-5H,13H2,1H3
InChIKeyXPSDGXOQECJBBM-UHFFFAOYSA-N
XLogP3.03
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.03
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 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile (CID 952028) is 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile is Cc1ccc(-n2c(N)c(C#N)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
The InChIKey is XPSDGXOQECJBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)14-10(13)9(6-12)16-11(14)15/h2-5H,13H2,1H3.
What are the key properties of 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile?
4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile has a molecular weight of 247.35 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 952028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).