4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

C24H20N4O2S2 — CID 4171135

IUPAC4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
SMILESCc1ccc(Sc2ccc(C=Nc3sc4c(c3C#N)C3CCN4CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O2S2/c1-15-2-5-18(6-3-15)31-21-7-4-16(12-20(21)28(29)30)14-26-23-19(13-25)22-17-8-10-27(11-9-17)24(22)32-23/h2-7,12,14,17H,8-11H2,1H3
InChIKeySSUMNNXSWKLTJI-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.44
Rot. Bonds5

About 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (PubChem CID 4171135) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
PubChem CID4171135
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
SMILESCc1ccc(Sc2ccc(C=Nc3sc4c(c3C#N)C3CCN4CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20N4O2S2/c1-15-2-5-18(6-3-15)31-21-7-4-16(12-20(21)28(29)30)14-26-23-19(13-25)22-17-8-10-27(11-9-17)24(22)32-23/h2-7,12,14,17H,8-11H2,1H3
InChIKeySSUMNNXSWKLTJI-UHFFFAOYSA-N
XLogP6.44
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 46742252
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126128289
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
CID 135517009
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688
N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
CID 126115988
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
CID 126206070
(6R)-6-tert-butyl-2-[(4-methyl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094351
2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122872
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The IUPAC name of 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (CID 4171135) is 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.
What is the SMILES notation for 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The canonical SMILES for 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is Cc1ccc(Sc2ccc(C=Nc3sc4c(c3C#N)C3CCN4CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The InChIKey is SSUMNNXSWKLTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-15-2-5-18(6-3-15)31-21-7-4-16(12-20(21)28(29)30)14-26-23-19(13-25)22-17-8-10-27(11-9-17)24(22)32-23/h2-7,12,14,17H,8-11H2,1H3.
What are the key properties of 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile has a molecular weight of 460.58 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is sourced from PubChem (CID 4171135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).