2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane

C25H40Cl2N8O7S2 — CID 172952183

IUPAC2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
SMILESC.CS(=O)(=O)CCCONC(N)=N/N=C/c1ccccc1Cl.CS(=O)(=O)CCCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C12H17ClN4O3S.C7H5ClO.C5H14N4O3S.CH4/c1-21(18,19)8-4-7-20-17-12(14)16-15-9-10-5-2-3-6-11(10)13;8-7-4-2-1-3-6(7)5-9;1-13(10,11)4-2-3-12-9-5(6)8-7;/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9);1H4/b15-9+;;;
InChIKeyVJEPPOLHKMCKBT-SFRYUHGMSA-N
MW699.68 g/mol
LogP1.86
Rot. Bonds13

About 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane

2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane (PubChem CID 172952183) has the molecular formula C25H40Cl2N8O7S2 and a molecular weight of 699.68 g/mol. Its IUPAC name is 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane.

Molecular Properties

Compound Name2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
PubChem CID172952183
Molecular FormulaC25H40Cl2N8O7S2
Molecular Weight699.68 g/mol
Exact Mass698.18
IUPAC Name2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
SMILESC.CS(=O)(=O)CCCONC(N)=N/N=C/c1ccccc1Cl.CS(=O)(=O)CCCONC(N)=NN.O=Cc1ccccc1Cl
InChIInChI=1S/C12H17ClN4O3S.C7H5ClO.C5H14N4O3S.CH4/c1-21(18,19)8-4-7-20-17-12(14)16-15-9-10-5-2-3-6-11(10)13;8-7-4-2-1-3-6(7)5-9;1-13(10,11)4-2-3-12-9-5(6)8-7;/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9);1H4/b15-9+;;;
InChIKeyVJEPPOLHKMCKBT-SFRYUHGMSA-N
XLogP1.86
TPSA243.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-butoxyguanidine;1-butoxy-2-[(E)-(2-chlorophenyl)methylideneamino]guanidine;2-chlorobenzaldehyde
CID 172950603
2-amino-1-prop-2-enoxyguanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-prop-2-enoxyguanidine
CID 172929082
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
CID 172984511
N-[N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidoyl]acetamide
CID 137198212
2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbutoxy)guanidine;1-N-[(2-chlorophenyl)methylidene]-3-(3-methylbutoxy)propane-1,2-diimine
CID 172929516
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964207
2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
CID 173023985
1-hydroxy-2-[(2-hydroxyphenyl)methylideneamino]guanidine
CID 142114039
(E)-(2-chlorophenyl)methylidenehydrazine;ethane
CID 144988532
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane?
The IUPAC name of 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane (CID 172952183) is 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane.
What is the SMILES notation for 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane?
The canonical SMILES for 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane is C.CS(=O)(=O)CCCONC(N)=N/N=C/c1ccccc1Cl.CS(=O)(=O)CCCONC(N)=NN.O=Cc1ccccc1Cl.
What is the InChIKey of 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane?
The InChIKey is VJEPPOLHKMCKBT-SFRYUHGMSA-N. The full InChI is InChI=1S/C12H17ClN4O3S.C7H5ClO.C5H14N4O3S.CH4/c1-21(18,19)8-4-7-20-17-12(14)16-15-9-10-5-2-3-6-11(10)13;8-7-4-2-1-3-6(7)5-9;1-13(10,11)4-2-3-12-9-5(6)8-7;/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,16,17);1-5H;2-4,7H2,1H3,(H3,6,8,9);1H4/b15-9+;;;.
What are the key properties of 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane?
2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane has a molecular weight of 699.68 g/mol, XLogP of 1.86, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane is sourced from PubChem (CID 172952183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).