2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H12Cl2N2S — CID 2244469

IUPAC2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C16H12Cl2N2S/c17-11-6-5-10(14(18)7-11)9-20-16-13(8-19)12-3-1-2-4-15(12)21-16/h5-7,9H,1-4H2
InChIKeyCTFPAGMFLBKWLS-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.56
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2244469) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID2244469
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C16H12Cl2N2S/c17-11-6-5-10(14(18)7-11)9-20-16-13(8-19)12-3-1-2-4-15(12)21-16/h5-7,9H,1-4H2
InChIKeyCTFPAGMFLBKWLS-UHFFFAOYSA-N
XLogP5.56
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 171354147
2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126126268
2-[(2-hydroxy-3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3790591
2-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 605546
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135501455
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
2-(1-benzothiophen-2-ylmethylideneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 757878
2-[(4-chloro-3-nitrophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 904192

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 2244469) is 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2ccc(Cl)cc2Cl)sc2c1CCCC2.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is CTFPAGMFLBKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c17-11-6-5-10(14(18)7-11)9-20-16-13(8-19)12-3-1-2-4-15(12)21-16/h5-7,9H,1-4H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 335.26 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2244469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).