1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C15H18ClIN4O2S — CID 111363222

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C15H17ClN4O2S.HI/c1-17-15(19(2)10-13-6-7-14(16)23-13)18-9-11-4-3-5-12(8-11)20(21)22;/h3-8H,9-10H2,1-2H3,(H,17,18);1H
InChIKeyVPMHSGOIPNDBMY-UHFFFAOYSA-N
MW480.76 g/mol
LogP4.14
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111363222) has the molecular formula C15H18ClIN4O2S and a molecular weight of 480.76 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111363222
Molecular FormulaC15H18ClIN4O2S
Molecular Weight480.76 g/mol
Exact Mass479.99
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Cl)s1.I
InChIInChI=1S/C15H17ClN4O2S.HI/c1-17-15(19(2)10-13-6-7-14(16)23-13)18-9-11-4-3-5-12(8-11)20(21)22;/h3-8H,9-10H2,1-2H3,(H,17,18);1H
InChIKeyVPMHSGOIPNDBMY-UHFFFAOYSA-N
XLogP4.14
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714
N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501242
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111363222) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc(Cl)s1.I.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is VPMHSGOIPNDBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S.HI/c1-17-15(19(2)10-13-6-7-14(16)23-13)18-9-11-4-3-5-12(8-11)20(21)22;/h3-8H,9-10H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111363222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).