2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine

C14H16N4O2S — CID 111938845

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2S/c1-15-14(16-8-11-6-7-21-10-11)17-9-12-4-2-3-5-13(12)18(19)20/h2-7,10H,8-9H2,1H3,(H2,15,16,17)
InChIKeyCHANGFNCFINWOR-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.52
Rot. Bonds5

About 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111938845) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111938845
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O2S/c1-15-14(16-8-11-6-7-21-10-11)17-9-12-4-2-3-5-13(12)18(19)20/h2-7,10H,8-9H2,1H3,(H2,15,16,17)
InChIKeyCHANGFNCFINWOR-UHFFFAOYSA-N
XLogP2.52
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.52
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'}

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Related Compounds

1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111853226
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111938845) is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is CHANGFNCFINWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-15-14(16-8-11-6-7-21-10-11)17-9-12-4-2-3-5-13(12)18(19)20/h2-7,10H,8-9H2,1H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 304.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111938845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).