2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile

C15H17N3S2 — CID 106034672

IUPAC2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCc2csc(C)n2)c1C#N
InChIInChI=1S/C15H17N3S2/c1-3-19-15-6-4-5-14(13(15)9-16)17-8-7-12-10-20-11(2)18-12/h4-6,10,17H,3,7-8H2,1-2H3
InChIKeyXCQKUSNTJWVVTQ-UHFFFAOYSA-N
MW303.46 g/mol
LogP4.09
Rot. Bonds6

About 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile

2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 106034672) has the molecular formula C15H17N3S2 and a molecular weight of 303.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID106034672
Molecular FormulaC15H17N3S2
Molecular Weight303.46 g/mol
Exact Mass303.09
IUPAC Name2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCCSc1cccc(NCCc2csc(C)n2)c1C#N
InChIInChI=1S/C15H17N3S2/c1-3-19-15-6-4-5-14(13(15)9-16)17-8-7-12-10-20-11(2)18-12/h4-6,10,17H,3,7-8H2,1-2H3
InChIKeyXCQKUSNTJWVVTQ-UHFFFAOYSA-N
XLogP4.09
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
2-ethylsulfanyl-6-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 104594365
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-6-fluorobenzonitrile
CID 133415179
5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 114139204
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-(3-cyclopentylpropylamino)-6-ethylsulfanylbenzonitrile
CID 106011541
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-amino-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 114139616
3-amino-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 106036110
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanenitrile
CID 106045354
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-6-methylbenzonitrile
CID 114003072

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 106034672) is 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile is CCSc1cccc(NCCc2csc(C)n2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is XCQKUSNTJWVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S2/c1-3-19-15-6-4-5-14(13(15)9-16)17-8-7-12-10-20-11(2)18-12/h4-6,10,17H,3,7-8H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile?
2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 303.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106034672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).