3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine

C16H15N5OS — CID 162663488

IUPAC3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1
InChIInChI=1S/C16H15N5OS/c1-22-14-9-7-13(8-10-14)18-16-19-15(21-23-16)20-17-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,18,19,20,21)/b17-11+
InChIKeyHYBPWCZODUBCGD-GZTJUZNOSA-N
MW325.40 g/mol
LogP3.74
Rot. Bonds6

About 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine

3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 162663488) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID162663488
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1
InChIInChI=1S/C16H15N5OS/c1-22-14-9-7-13(8-10-14)18-16-19-15(21-23-16)20-17-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,18,19,20,21)/b17-11+
InChIKeyHYBPWCZODUBCGD-GZTJUZNOSA-N
XLogP3.74
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxybenzaldehyde (4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone
CID 9595403
1-(4-Methoxy-phenyl)-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10758495
2-benzyl-N-(4-methoxyphenyl)-3-(4-methylphenyl)-1,2,4-thiadiazol-2-ium-5-amine chloride
CID 15317369
5-[(4-Methoxyphenyl)amino]-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium
CID 1601138
2-N-[(Z)-(4-methoxyphenyl)methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6244542
1-[(E)-benzylideneamino]-3-(4-methoxyphenyl)thiourea
CID 16082132
N5-(4-methoxyphenyl)-N3-[(E)-p-tolylmethyleneamino]-1,2,4-thiadiazole-3,5-diamine
CID 162675983
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 163323037
2-(4-Methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509135
6-N-ethyl-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 25260697
6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 25260698
6-ethoxy-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 56656082

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine (CID 162663488) is 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine is COc1ccc(Nc2nc(N/N=C/c3ccccc3)ns2)cc1.
What is the InChIKey of 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is HYBPWCZODUBCGD-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-22-14-9-7-13(8-10-14)18-16-19-15(21-23-16)20-17-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,18,19,20,21)/b17-11+.
What are the key properties of 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine?
3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 325.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-benzylideneamino]-5-N-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 162663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).