1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

C15H20N4S — CID 111038270

IUPAC1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C15H20N4S/c1-3-19(4-2)15(16)17-10-13-11-20-14(18-13)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,16,17)
InChIKeyYSCCIBIJZFFQAZ-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.97
Rot. Bonds5

About 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111038270) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111038270
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C15H20N4S/c1-3-19(4-2)15(16)17-10-13-11-20-14(18-13)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,16,17)
InChIKeyYSCCIBIJZFFQAZ-UHFFFAOYSA-N
XLogP2.97
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111038270) is 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is CCN(CC)/C(N)=N/Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is YSCCIBIJZFFQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-19(4-2)15(16)17-10-13-11-20-14(18-13)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H2,16,17).
What are the key properties of 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 288.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111038270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).