1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

C17H33N5S — CID 111246933

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N/C)NCCN(C(C)C)C(C)C)cs1
InChIInChI=1S/C17H33N5S/c1-7-16-21-15(12-23-16)8-9-19-17(18-6)20-10-11-22(13(2)3)14(4)5/h12-14H,7-11H2,1-6H3,(H2,18,19,20)
InChIKeyGXJWDHZOTPIAGK-UHFFFAOYSA-N
MW339.55 g/mol
LogP2.53
Rot. Bonds9

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111246933) has the molecular formula C17H33N5S and a molecular weight of 339.55 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111246933
Molecular FormulaC17H33N5S
Molecular Weight339.55 g/mol
Exact Mass339.25
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N/C)NCCN(C(C)C)C(C)C)cs1
InChIInChI=1S/C17H33N5S/c1-7-16-21-15(12-23-16)8-9-19-17(18-6)20-10-11-22(13(2)3)14(4)5/h12-14H,7-11H2,1-6H3,(H2,18,19,20)
InChIKeyGXJWDHZOTPIAGK-UHFFFAOYSA-N
XLogP2.53
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 52.53
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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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687618
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111964597
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234449
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931291
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625
1-cyclopentyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 110990983
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402989
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897346
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111090723

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine (CID 111246933) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N/C)NCCN(C(C)C)C(C)C)cs1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is GXJWDHZOTPIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5S/c1-7-16-21-15(12-23-16)8-9-19-17(18-6)20-10-11-22(13(2)3)14(4)5/h12-14H,7-11H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 339.55 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111246933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).