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

C17H17N5OS — CID 162675983

IUPAC5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccc(C)cc3)ns2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-3-5-13(6-4-12)11-18-21-16-20-17(24-22-16)19-14-7-9-15(23-2)10-8-14/h3-11H,1-2H3,(H2,19,20,21,22)/b18-11+
InChIKeyKWFQDITZCYPNHS-WOJGMQOQSA-N
MW339.42 g/mol
LogP4.04
Rot. Bonds6

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

5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine (PubChem CID 162675983) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine
PubChem CID162675983
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine
SMILESCOc1ccc(Nc2nc(N/N=C/c3ccc(C)cc3)ns2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-3-5-13(6-4-12)11-18-21-16-20-17(24-22-16)19-14-7-9-15(23-2)10-8-14/h3-11H,1-2H3,(H2,19,20,21,22)/b18-11+
InChIKeyKWFQDITZCYPNHS-WOJGMQOQSA-N
XLogP4.04
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.04
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
N3-[(E)-benzylideneamino]-N5-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
CID 162663488
N1-(4-Methoxyphenyl)-2-(4-methylbenzylidene)hydrazine-1-carbothioamide
CID 9566116
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
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 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine (CID 162675983) is 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine is COc1ccc(Nc2nc(N/N=C/c3ccc(C)cc3)ns2)cc1.
What is the InChIKey of 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is KWFQDITZCYPNHS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-3-5-13(6-4-12)11-18-21-16-20-17(24-22-16)19-14-7-9-15(23-2)10-8-14/h3-11H,1-2H3,(H2,19,20,21,22)/b18-11+.
What are the key properties of 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine?
5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 339.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-methoxyphenyl)-3-N-[(E)-(4-methylphenyl)methylideneamino]-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 162675983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).