N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

C25H28N8O2S — CID 39378688

IUPACN-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCc1ccc(Sc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H28N8O2S/c1-18-6-9-20(10-7-18)36-22-11-8-19(16-21(22)33(34)35)17-26-30-23-27-24(31-12-2-3-13-31)29-25(28-23)32-14-4-5-15-32/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28,29,30)/b26-17+
InChIKeyUJVVUXKVPPFIDJ-YZSQISJMSA-N
MW504.62 g/mol
LogP4.89
Rot. Bonds8

About N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 39378688) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID39378688
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC NameN-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCc1ccc(Sc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H28N8O2S/c1-18-6-9-20(10-7-18)36-22-11-8-19(16-21(22)33(34)35)17-26-30-23-27-24(31-12-2-3-13-31)29-25(28-23)32-14-4-5-15-32/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28,29,30)/b26-17+
InChIKeyUJVVUXKVPPFIDJ-YZSQISJMSA-N
XLogP4.89
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
5-fluoro-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 44537686
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4217862
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 39378688) is N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is Cc1ccc(Sc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is UJVVUXKVPPFIDJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-18-6-9-20(10-7-18)36-22-11-8-19(16-21(22)33(34)35)17-26-30-23-27-24(31-12-2-3-13-31)29-25(28-23)32-14-4-5-15-32/h6-11,16-17H,2-5,12-15H2,1H3,(H,27,28,29,30)/b26-17+.
What are the key properties of N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 504.62 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 39378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).