2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C26H23ClN8O2S — CID 3256453

IUPAC2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN8O2S/c27-19-9-11-21(12-10-19)38-23-13-8-18(16-22(23)35(36)37)17-28-33-25-30-24(29-20-6-2-1-3-7-20)31-26(32-25)34-14-4-5-15-34/h1-3,6-13,16-17H,4-5,14-15H2,(H2,29,30,31,32,33)
InChIKeyNLVCYUZVDYPDAN-UHFFFAOYSA-N
MW547.04 g/mol
LogP6.37
Rot. Bonds9

About 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3256453) has the molecular formula C26H23ClN8O2S and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID3256453
Molecular FormulaC26H23ClN8O2S
Molecular Weight547.04 g/mol
Exact Mass546.14
IUPAC Name2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H23ClN8O2S/c27-19-9-11-21(12-10-19)38-23-13-8-18(16-22(23)35(36)37)17-28-33-25-30-24(29-20-6-2-1-3-7-20)31-26(32-25)34-14-4-5-15-34/h1-3,6-13,16-17H,4-5,14-15H2,(H2,29,30,31,32,33)
InChIKeyNLVCYUZVDYPDAN-UHFFFAOYSA-N
XLogP6.37
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 56.37
H-Bond Donors ≤ 52
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

N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479251
2-N-[(3-iodophenyl)methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 85026567
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3117575
N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 4158039
N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4217862
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 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) is 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is NLVCYUZVDYPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O2S/c27-19-9-11-21(12-10-19)38-23-13-8-18(16-22(23)35(36)37)17-28-33-25-30-24(29-20-6-2-1-3-7-20)31-26(32-25)34-14-4-5-15-34/h1-3,6-13,16-17H,4-5,14-15H2,(H2,29,30,31,32,33).
What are the key properties of 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 547.04 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3256453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).