2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine

C12H22N4S — CID 86779365

IUPAC2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1nc(C)c(C)s1)NCC
InChIInChI=1S/C12H22N4S/c1-5-13-12(14-6-2)15-8-7-11-16-9(3)10(4)17-11/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyBFUNVOAAQQFONA-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine

2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine (PubChem CID 86779365) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine
PubChem CID86779365
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1nc(C)c(C)s1)NCC
InChIInChI=1S/C12H22N4S/c1-5-13-12(14-6-2)15-8-7-11-16-9(3)10(4)17-11/h5-8H2,1-4H3,(H2,13,14,15)
InChIKeyBFUNVOAAQQFONA-UHFFFAOYSA-N
XLogP1.88
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine (CID 86779365) is 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine is CCNC(=NCCc1nc(C)c(C)s1)NCC.
What is the InChIKey of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine?
The InChIKey is BFUNVOAAQQFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-13-12(14-6-2)15-8-7-11-16-9(3)10(4)17-11/h5-8H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine?
2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine has a molecular weight of 254.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-diethylguanidine is sourced from PubChem (CID 86779365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).