5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile

C14H16N4OS — CID 58712528

IUPAC5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)cc(C)c1N(C)C
InChIInChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)18(3)4)16-14-11(7-15)13(19)17-20-14/h5-6,16H,1-4H3,(H,17,19)
InChIKeyYJURARQJKHCHMN-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.73
Rot. Bonds3

About 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712528) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712528
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCc1cc(Nc2s[nH]c(=O)c2C#N)cc(C)c1N(C)C
InChIInChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)18(3)4)16-14-11(7-15)13(19)17-20-14/h5-6,16H,1-4H3,(H,17,19)
InChIKeyYJURARQJKHCHMN-UHFFFAOYSA-N
XLogP2.73
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[3,5-Bis(trifluoromethyl)anilino]-3-oxo-isothiazole-4-carbonitrile
CID 16727885
3-Hydroxy-5-[(4-methylphenyl)amino]-1,2-thiazole-4-carbonitrile
CID 14171391
5-(3-Methylanilino)-3-oxo-2,3-dihydro-1,2-thiazole-4-carbonitrile
CID 16727869
5-(3,5-Dimethylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 44426600
4-Isothiazolecarbonitrile, 2,3-dihydro-5-[(2-methylphenyl)amino]-3-oxo-
CID 14171390
5-(2,6-Diisopropylanilino)-3-oxo-isothiazole-4-carbonitrile
CID 16727874
5-(3-Cyanoanilino)-3-oxo-isothiazole-4-carbonitrile
CID 16727887
5-[[4-(Dimethylamino)-1-naphthyl]amino]-3-oxo-isothiazole-4-carbonitrile
CID 16727903
5-[3-Methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
CID 134999637
5-(3-Fluoro-5-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 135000451
N-[2-cyano-4-(dimethylamino)-5-methylphenyl]-3-sulfanylpropanamide
CID 177681562
5-(4-Iodo-2-methyl-anilino)-3-oxo-isothiazole-4-carbonitrile
CID 16727899

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712528) is 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile is Cc1cc(Nc2s[nH]c(=O)c2C#N)cc(C)c1N(C)C.
What is the InChIKey of 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is YJURARQJKHCHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-5-10(6-9(2)12(8)18(3)4)16-14-11(7-15)13(19)17-20-14/h5-6,16H,1-4H3,(H,17,19).
What are the key properties of 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 288.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-3,5-dimethylanilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).