2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine

C14H22N4O2S — CID 111609222

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)(C)SC
InChIInChI=1S/C14H22N4O2S/c1-14(2,21-4)10-17-13(15-3)16-9-11-7-5-6-8-12(11)18(19)20/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyBUNSLAOQHMUIFS-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.40
Rot. Bonds6

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

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111609222) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111609222
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)(C)SC
InChIInChI=1S/C14H22N4O2S/c1-14(2,21-4)10-17-13(15-3)16-9-11-7-5-6-8-12(11)18(19)20/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyBUNSLAOQHMUIFS-UHFFFAOYSA-N
XLogP2.40
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.40
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

2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938845
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111609378

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine (CID 111609222) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine is C/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is BUNSLAOQHMUIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2,21-4)10-17-13(15-3)16-9-11-7-5-6-8-12(11)18(19)20/h5-8H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 310.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111609222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).