2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile

C13H14N4S — CID 113385503

IUPAC2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILESCCSc1cccc(Nc2cnn(C)c2)c1C#N
InChIInChI=1S/C13H14N4S/c1-3-18-13-6-4-5-12(11(13)7-14)16-10-8-15-17(2)9-10/h4-6,8-9,16H,3H2,1-2H3
InChIKeyFCABXNFOKVRLDH-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.15
Rot. Bonds4

About 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile

2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile (PubChem CID 113385503) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
PubChem CID113385503
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
SMILESCCSc1cccc(Nc2cnn(C)c2)c1C#N
InChIInChI=1S/C13H14N4S/c1-3-18-13-6-4-5-12(11(13)7-14)16-10-8-15-17(2)9-10/h4-6,8-9,16H,3H2,1-2H3
InChIKeyFCABXNFOKVRLDH-UHFFFAOYSA-N
XLogP3.15
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 78916028
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-ethylsulfanylbenzonitrile
CID 107463239
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-6-methylsulfanylbenzonitrile
CID 107463227
2-(4-bromo-3-chloroanilino)-6-ethylsulfanylbenzonitrile
CID 107620387
2-ethylsulfanyl-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105144
N-(2-ethylphenyl)-1-methylpyrazol-4-amine
CID 125450471
2-ethylsulfanyl-6-(pyrrolidin-3-ylamino)benzonitrile
CID 113385998
2-ethylsulfanyl-6-(piperidin-4-ylamino)benzonitrile
CID 113385991
2-ethylsulfanyl-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 113385947
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
2-ethylsulfanyl-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 106246025
2-[(3,3-dimethylcyclopentyl)amino]-6-ethylsulfanylbenzonitrile
CID 114546570

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile (CID 113385503) is 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile is CCSc1cccc(Nc2cnn(C)c2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile?
The InChIKey is FCABXNFOKVRLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-18-13-6-4-5-12(11(13)7-14)16-10-8-15-17(2)9-10/h4-6,8-9,16H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile?
2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile has a molecular weight of 258.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 113385503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).