1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C17H30N4S — CID 109470866

IUPAC1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N/C)NCC2(CC)CCC2)sc1C
InChIInChI=1S/C17H30N4S/c1-5-14-13(3)22-15(21-14)8-11-19-16(18-4)20-12-17(6-2)9-7-10-17/h5-12H2,1-4H3,(H2,18,19,20)
InChIKeyNWMQEGBTJRVPSJ-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.30
Rot. Bonds7

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

1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 109470866) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID109470866
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N/C)NCC2(CC)CCC2)sc1C
InChIInChI=1S/C17H30N4S/c1-5-14-13(3)22-15(21-14)8-11-19-16(18-4)20-12-17(6-2)9-7-10-17/h5-12H2,1-4H3,(H2,18,19,20)
InChIKeyNWMQEGBTJRVPSJ-UHFFFAOYSA-N
XLogP3.30
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.30
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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Related Compounds

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470178
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474885
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109470132
1-tert-butyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965607
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109470033
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934223
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349464
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109470292
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204479
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 109470866) is 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N/C)NCC2(CC)CCC2)sc1C.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is NWMQEGBTJRVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-5-14-13(3)22-15(21-14)8-11-19-16(18-4)20-12-17(6-2)9-7-10-17/h5-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 322.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109470866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).