1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine

C12H22N4S — CID 111792001

IUPAC1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ncc(C)s1)NC(C)C
InChIInChI=1S/C12H22N4S/c1-5-13-12(16-9(2)3)14-7-6-11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16)
InChIKeyAMJDAHOJBCJFCJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.96
Rot. Bonds5

About 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine

1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine (PubChem CID 111792001) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
PubChem CID111792001
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCc1ncc(C)s1)NC(C)C
InChIInChI=1S/C12H22N4S/c1-5-13-12(16-9(2)3)14-7-6-11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16)
InChIKeyAMJDAHOJBCJFCJ-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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-ethyl-3-heptan-2-yl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111793316
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794610
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111513091
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981760
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111795201
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111797108
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792575
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827
1-ethyl-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522316
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515758
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine (CID 111792001) is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine is CCN/C(=N\CCc1ncc(C)s1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine?
The InChIKey is AMJDAHOJBCJFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-13-12(16-9(2)3)14-7-6-11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16).
What are the key properties of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine?
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine has a molecular weight of 254.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111792001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).