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

C19H23N5S — CID 90108106

IUPAC2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C19H23N5S/c1-4-5-6-7-8-15-9-11-16(12-10-15)18-22-13(2)17(25-18)14(3)23-24-19(20)21/h9-12H,4-6H2,1-3H3,(H4,20,21,24)/b23-14+
InChIKeyYORLBUBDEBCYSN-OEAKJJBVSA-N
MW353.50 g/mol
LogP3.66
Rot. Bonds5

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

2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 90108106) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID90108106
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C19H23N5S/c1-4-5-6-7-8-15-9-11-16(12-10-15)18-22-13(2)17(25-18)14(3)23-24-19(20)21/h9-12H,4-6H2,1-3H3,(H4,20,21,24)/b23-14+
InChIKeyYORLBUBDEBCYSN-OEAKJJBVSA-N
XLogP3.66
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 90108106) is 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is CCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1.
What is the InChIKey of 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is YORLBUBDEBCYSN-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H23N5S/c1-4-5-6-7-8-15-9-11-16(12-10-15)18-22-13(2)17(25-18)14(3)23-24-19(20)21/h9-12H,4-6H2,1-3H3,(H4,20,21,24)/b23-14+.
What are the key properties of 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 353.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[2-(4-hex-1-ynylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 90108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).