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

C14H8Cl2N4S — CID 107106985

IUPAC2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C14H8Cl2N4S/c1-7-3-2-4-8(6-17)11(7)18-12-9(15)5-10(16)13-14(12)20-21-19-13/h2-5,18H,1H3
InChIKeyIQRBZFPKFUNCFB-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]-3-methylbenzonitrile

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 (PubChem CID 107106985) 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]-3-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]-3-methylbenzonitrile
PubChem CID107106985
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]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C14H8Cl2N4S/c1-7-3-2-4-8(6-17)11(7)18-12-9(15)5-10(16)13-14(12)20-21-19-13/h2-5,18H,1H3
InChIKeyIQRBZFPKFUNCFB-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]-3-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]-5-methylbenzonitrile
CID 107927574
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
2-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 107106269
2-(2,5-dichloro-4-methylanilino)-3-methylbenzonitrile
CID 107107220
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
2-(5-amino-2-chloroanilino)-3-methylbenzonitrile
CID 107111345
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
CID 107106284
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
CID 107106288
2-(4-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107107135
2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107798558
3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115981921
2-(5-chloro-2-methoxyanilino)-3-methylbenzonitrile
CID 107106329

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]-3-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]-3-methylbenzonitrile (CID 107106985) is 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.
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]-3-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]-3-methylbenzonitrile is Cc1cccc(C#N)c1Nc1c(Cl)cc(Cl)c2c1N=S=N2.
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]-3-methylbenzonitrile?
The InChIKey is IQRBZFPKFUNCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4S/c1-7-3-2-4-8(6-17)11(7)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]-3-methylbenzonitrile?
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 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]-3-methylbenzonitrile is sourced from PubChem (CID 107106985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).