N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine

C22H24N6OS2 — CID 135986130

IUPACN-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
SMILES[O-][s+]1[nH]c(=N\CCCN(Cc2cccs2)c2ccccn2)/c(=N/Cc2ccccc2)[nH]1
InChIInChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27)
InChIKeyBEXNIGHQEWEFKW-UHFFFAOYSA-N
MW452.61 g/mol
LogP3.63
Rot. Bonds9

About N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine

N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine (PubChem CID 135986130) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
PubChem CID135986130
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC NameN-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
SMILES[O-][s+]1[nH]c(=N\CCCN(Cc2cccs2)c2ccccn2)/c(=N/Cc2ccccc2)[nH]1
InChIInChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27)
InChIKeyBEXNIGHQEWEFKW-UHFFFAOYSA-N
XLogP3.63
TPSA95.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine chloride
CID 45114124
2-[2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethyl]guanidine
CID 19861119
4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 173406972
N-(2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 23882701
methyl N'-[2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethyl]carbamimidothioate;hydroiodide
CID 173388062
1-pyridin-2-yl-1-(thiophen-2-ylmethyl)hydrazine
CID 70449715
3-[methyl(pyridin-3-yl)amino]-4-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 88660766
4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 61438001
N'-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 28770521
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 39911879
N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
CID 70976609
N-butyl-N-propylpyridin-2-amine
CID 138339518

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine?
The IUPAC name of N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine (CID 135986130) is N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine.
What is the SMILES notation for N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine?
The canonical SMILES for N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine is [O-][s+]1[nH]c(=N\CCCN(Cc2cccs2)c2ccccn2)/c(=N/Cc2ccccc2)[nH]1.
What is the InChIKey of N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine?
The InChIKey is BEXNIGHQEWEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27).
What are the key properties of N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine?
N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine has a molecular weight of 452.61 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 135986130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).