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

C17H18N4S2 — CID 110924670

IUPAC2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine
SMILESCc1nc(-c2ccc(CC/N=C(\N)Nc3ccccc3)s2)cs1
InChIInChI=1S/C17H18N4S2/c1-12-20-15(11-22-12)16-8-7-14(23-16)9-10-19-17(18)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,21)
InChIKeyABFQJMOAVKHENH-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.15
Rot. Bonds5

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

2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine (PubChem CID 110924670) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine
PubChem CID110924670
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine
SMILESCc1nc(-c2ccc(CC/N=C(\N)Nc3ccccc3)s2)cs1
InChIInChI=1S/C17H18N4S2/c1-12-20-15(11-22-12)16-8-7-14(23-16)9-10-19-17(18)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,21)
InChIKeyABFQJMOAVKHENH-UHFFFAOYSA-N
XLogP4.15
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine?
The IUPAC name of 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine (CID 110924670) is 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine.
What is the SMILES notation for 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine?
The canonical SMILES for 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine is Cc1nc(-c2ccc(CC/N=C(\N)Nc3ccccc3)s2)cs1.
What is the InChIKey of 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine?
The InChIKey is ABFQJMOAVKHENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c1-12-20-15(11-22-12)16-8-7-14(23-16)9-10-19-17(18)21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H3,18,19,21).
What are the key properties of 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine?
2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine has a molecular weight of 342.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-1-phenylguanidine is sourced from PubChem (CID 110924670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).