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

C16H21N5O2S — CID 111535260

IUPAC1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCc1ncc(CC)s1
InChIInChI=1S/C16H21N5O2S/c1-3-13-10-18-15(24-13)11-20-16(17-4-2)19-9-12-7-5-6-8-14(12)21(22)23/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,19,20)
InChIKeyBAQGSYDNEQWULD-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.87
Rot. Bonds7

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

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111535260) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111535260
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCc1ncc(CC)s1
InChIInChI=1S/C16H21N5O2S/c1-3-13-10-18-15(24-13)11-20-16(17-4-2)19-9-12-7-5-6-8-14(12)21(22)23/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,19,20)
InChIKeyBAQGSYDNEQWULD-UHFFFAOYSA-N
XLogP2.87
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111593429
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585155
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111536195
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111536194
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535016
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513747
N-ethyl-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111534375
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 136920718
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535213

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine (CID 111535260) is 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is BAQGSYDNEQWULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-13-10-18-15(24-13)11-20-16(17-4-2)19-9-12-7-5-6-8-14(12)21(22)23/h5-8,10H,3-4,9,11H2,1-2H3,(H2,17,19,20).
What are the key properties of 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 347.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111535260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).