6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C13H12N4OS — CID 787657

IUPAC6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H12N4OS/c1-17(2)9-5-3-8(4-6-9)11-10(7-14)12(18)16-13(19)15-11/h3-6H,1-2H3,(H2,15,16,18,19)
InChIKeyNZCHSGKDKQKDBL-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.04
Rot. Bonds2

About 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 787657) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID787657
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C13H12N4OS/c1-17(2)9-5-3-8(4-6-9)11-10(7-14)12(18)16-13(19)15-11/h3-6H,1-2H3,(H2,15,16,18,19)
InChIKeyNZCHSGKDKQKDBL-UHFFFAOYSA-N
XLogP2.04
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 787657) is 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is CN(C)c1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is NZCHSGKDKQKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-17(2)9-5-3-8(4-6-9)11-10(7-14)12(18)16-13(19)15-11/h3-6H,1-2H3,(H2,15,16,18,19).
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 787657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).