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

C18H23IN4O2S — CID 111677371

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-14(25-16-9-4-3-5-10-16)12-20-18(19-2)21-13-15-8-6-7-11-17(15)22(23)24;/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPZFWVVRSJRSCKB-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.06
Rot. Bonds7

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

2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677371) has the molecular formula C18H23IN4O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111677371
Molecular FormulaC18H23IN4O2S
Molecular Weight486.38 g/mol
Exact Mass486.06
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)Sc1ccccc1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-14(25-16-9-4-3-5-10-16)12-20-18(19-2)21-13-15-8-6-7-11-17(15)22(23)24;/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyPZFWVVRSJRSCKB-UHFFFAOYSA-N
XLogP4.06
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.06
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

1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111676611
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-nitrophenyl)methyl]guanidine
CID 111609222
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677371) is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1[N+](=O)[O-])NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is PZFWVVRSJRSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.HI/c1-14(25-16-9-4-3-5-10-16)12-20-18(19-2)21-13-15-8-6-7-11-17(15)22(23)24;/h3-11,14H,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 486.38 g/mol, XLogP of 4.06, 7 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-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).