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

C17H23N5S — CID 53258073

IUPAC2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C17H23N5S/c1-4-5-6-13-7-9-14(10-8-13)16-20-11(2)15(23-16)12(3)21-22-17(18)19/h7-10H,4-6H2,1-3H3,(H4,18,19,22)/b21-12+
InChIKeyKNVYIYGEARCNOK-CIAFOILYSA-N
MW329.47 g/mol
LogP3.46
Rot. Bonds6

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

2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 53258073) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID53258073
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESCCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1
InChIInChI=1S/C17H23N5S/c1-4-5-6-13-7-9-14(10-8-13)16-20-11(2)15(23-16)12(3)21-22-17(18)19/h7-10H,4-6H2,1-3H3,(H4,18,19,22)/b21-12+
InChIKeyKNVYIYGEARCNOK-CIAFOILYSA-N
XLogP3.46
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 53258073) is 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is CCCCc1ccc(-c2nc(C)c(/C(C)=N/N=C(N)N)s2)cc1.
What is the InChIKey of 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is KNVYIYGEARCNOK-CIAFOILYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-4-5-6-13-7-9-14(10-8-13)16-20-11(2)15(23-16)12(3)21-22-17(18)19/h7-10H,4-6H2,1-3H3,(H4,18,19,22)/b21-12+.
What are the key properties of 2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 329.47 g/mol, XLogP of 3.46, 6 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-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 53258073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).