1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C16H31N5S — CID 111534762

IUPAC1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCCN(CC)CC
InChIInChI=1S/C16H31N5S/c1-5-14-12-19-15(22-14)13-20-16(17-6-2)18-10-9-11-21(7-3)8-4/h12H,5-11,13H2,1-4H3,(H2,17,18,20)
InChIKeyLXKCZJYXICUDHA-UHFFFAOYSA-N
MW325.53 g/mol
LogP2.49
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111534762) has the molecular formula C16H31N5S and a molecular weight of 325.53 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111534762
Molecular FormulaC16H31N5S
Molecular Weight325.53 g/mol
Exact Mass325.23
IUPAC Name1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCCN(CC)CC
InChIInChI=1S/C16H31N5S/c1-5-14-12-19-15(22-14)13-20-16(17-6-2)18-10-9-11-21(7-3)8-4/h12H,5-11,13H2,1-4H3,(H2,17,18,20)
InChIKeyLXKCZJYXICUDHA-UHFFFAOYSA-N
XLogP2.49
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509826
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
CID 111511211
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534448
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111535390
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985408
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111534356
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111534762) is 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCCCN(CC)CC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is LXKCZJYXICUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5S/c1-5-14-12-19-15(22-14)13-20-16(17-6-2)18-10-9-11-21(7-3)8-4/h12H,5-11,13H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 325.53 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111534762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).