1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine

C19H26N6S2 — CID 111906665

IUPAC1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C19H26N6S2/c1-3-20-19(21-9-4-12-25-13-5-10-23-25)22-11-8-16-6-7-18(27-16)17-14-26-15(2)24-17/h5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeySXTKMMMBIZSOTF-UHFFFAOYSA-N
MW402.59 g/mol
LogP3.56
Rot. Bonds9

About 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906665) has the molecular formula C19H26N6S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906665
Molecular FormulaC19H26N6S2
Molecular Weight402.59 g/mol
Exact Mass402.17
IUPAC Name1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCn1cccn1)NCCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C19H26N6S2/c1-3-20-19(21-9-4-12-25-13-5-10-23-25)22-11-8-16-6-7-18(27-16)17-14-26-15(2)24-17/h5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeySXTKMMMBIZSOTF-UHFFFAOYSA-N
XLogP3.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111652463
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689665
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905543
1-ethyl-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
1-ethyl-3-pent-3-enyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111587648
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903884
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906139

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine (CID 111906665) is 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CCCn1cccn1)NCCc1ccc(-c2csc(C)n2)s1.
What is the InChIKey of 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is SXTKMMMBIZSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S2/c1-3-20-19(21-9-4-12-25-13-5-10-23-25)22-11-8-16-6-7-18(27-16)17-14-26-15(2)24-17/h5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 402.59 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).