2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C14H23IN4O2S — CID 111629363

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-15-14(16-8-3-4-9-21-2)17-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17);1H
InChIKeyCBXDTHISEIRVJK-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.02
Rot. Bonds8

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111629363) has the molecular formula C14H23IN4O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111629363
Molecular FormulaC14H23IN4O2S
Molecular Weight438.34 g/mol
Exact Mass438.06
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C14H22N4O2S.HI/c1-15-14(16-8-3-4-9-21-2)17-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17);1H
InChIKeyCBXDTHISEIRVJK-UHFFFAOYSA-N
XLogP3.02
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111626303
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111629363) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1cccc([N+](=O)[O-])c1.I.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is CBXDTHISEIRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.HI/c1-15-14(16-8-3-4-9-21-2)17-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,3-4,8-9,11H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 438.34 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111629363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).