2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile

C14H8Cl2N4S — CID 107927574

IUPAC2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile
SMILESCc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)c(C#N)c1
InChIInChI=1S/C14H8Cl2N4S/c1-7-2-3-11(8(4-7)6-17)18-12-9(15)5-10(16)13-14(12)20-21-19-13/h2-5,18H,1H3
InChIKeyYSLSIBDHBIKWJC-UHFFFAOYSA-N
MW335.22 g/mol
LogP5.64
Rot. Bonds2

About 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile

2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile (PubChem CID 107927574) has the molecular formula C14H8Cl2N4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile
PubChem CID107927574
Molecular FormulaC14H8Cl2N4S
Molecular Weight335.22 g/mol
Exact Mass333.98
IUPAC Name2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile
SMILESCc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)c(C#N)c1
InChIInChI=1S/C14H8Cl2N4S/c1-7-2-3-11(8(4-7)6-17)18-12-9(15)5-10(16)13-14(12)20-21-19-13/h2-5,18H,1H3
InChIKeyYSLSIBDHBIKWJC-UHFFFAOYSA-N
XLogP5.64
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.22
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile with MolForge

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Related Compounds

2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methylbenzonitrile
CID 107106985
2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile
CID 107276453
5-methyl-2-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 107927707
2-(2-chloro-4-fluoroanilino)-5-methylbenzonitrile
CID 107927006
3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile
CID 103468626
2-(5-chloro-2-methylanilino)-5-methylbenzonitrile
CID 114016776
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
2-(5-chloro-2,4-dimethoxyanilino)-5-methylbenzonitrile
CID 107926886
3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 79073212
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile (CID 107927574) is 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile is Cc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)c(C#N)c1.
What is the InChIKey of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile?
The InChIKey is YSLSIBDHBIKWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4S/c1-7-2-3-11(8(4-7)6-17)18-12-9(15)5-10(16)13-14(12)20-21-19-13/h2-5,18H,1H3.
What are the key properties of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile?
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile has a molecular weight of 335.22 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 107927574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).