2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine

C22H33N5S — CID 74221277

IUPAC2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C22H33N5S/c1-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)21-25-16(2)20(28-21)17(3)26-27-22(23)24/h12-15H,4-11H2,1-3H3,(H4,23,24,27)/b26-17+
InChIKeyWEQNMHLMURVFKU-YZSQISJMSA-N
MW399.61 g/mol
LogP5.41
Rot. Bonds11

About 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 74221277) has the molecular formula C22H33N5S and a molecular weight of 399.61 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID74221277
Molecular FormulaC22H33N5S
Molecular Weight399.61 g/mol
Exact Mass399.25
IUPAC Name2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C22H33N5S/c1-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)21-25-16(2)20(28-21)17(3)26-27-22(23)24/h12-15H,4-11H2,1-3H3,(H4,23,24,27)/b26-17+
InChIKeyWEQNMHLMURVFKU-YZSQISJMSA-N
XLogP5.41
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 74221277) is 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine is CCCCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is WEQNMHLMURVFKU-YZSQISJMSA-N. The full InChI is InChI=1S/C22H33N5S/c1-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)21-25-16(2)20(28-21)17(3)26-27-22(23)24/h12-15H,4-11H2,1-3H3,(H4,23,24,27)/b26-17+.
What are the key properties of 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 399.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-methyl-2-(4-nonylphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 74221277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).