2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide

C18H25IN4O2S — CID 111891580

IUPAC2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-4-16(17-6-5-11-25-17)21-18(20-13(2)3)19-12-14-7-9-15(10-8-14)22(23)24;/h5-11,13,16H,4,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyDFZUCYKHEQZTEA-UHFFFAOYSA-N
MW488.40 g/mol
LogP4.87
Rot. Bonds7

About 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111891580) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111891580
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1.I
InChIInChI=1S/C18H24N4O2S.HI/c1-4-16(17-6-5-11-25-17)21-18(20-13(2)3)19-12-14-7-9-15(10-8-14)22(23)24;/h5-11,13,16H,4,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyDFZUCYKHEQZTEA-UHFFFAOYSA-N
XLogP4.87
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.87
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'}, {'alert_name': 'iodine', '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

2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
CID 111891581
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111906960
N-[2-(4-nitrophenyl)ethyl]-1-thiophen-2-ylethanamine
CID 43534507
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 103350686
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111891580) is 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide is CCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1.I.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is DFZUCYKHEQZTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-4-16(17-6-5-11-25-17)21-18(20-13(2)3)19-12-14-7-9-15(10-8-14)22(23)24;/h5-11,13,16H,4,12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111891580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).