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

C18H24N4O2S — CID 111891581

IUPAC2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
SMILESCCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1
InChIInChI=1S/C18H24N4O2S/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)
InChIKeyAAQKXFFKIGTVAX-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.25
Rot. Bonds7

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

2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine (PubChem CID 111891581) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
PubChem CID111891581
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine
SMILESCCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1
InChIInChI=1S/C18H24N4O2S/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)
InChIKeyAAQKXFFKIGTVAX-UHFFFAOYSA-N
XLogP4.25
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.25
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111891580
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
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
N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 103350686
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111906960
1-[2-(2-hydroxyethoxy)ethyl]-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111255385
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine (CID 111891581) is 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine is CCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NC(C)C)c1cccs1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine?
The InChIKey is AAQKXFFKIGTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/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).
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine?
2-[(4-nitrophenyl)methyl]-1-propan-2-yl-3-(1-thiophen-2-ylpropyl)guanidine has a molecular weight of 360.48 g/mol, XLogP of 4.25, 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 is sourced from PubChem (CID 111891581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).