2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde

C26H42N8O3S2 — CID 172984511

IUPAC2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
SMILESCCSCCONC(N)=N/N=C/c1ccccc1C.CCSCCONC(N)=NN.Cc1ccccc1C=O
InChIInChI=1S/C13H20N4OS.C8H8O.C5H14N4OS/c1-3-19-9-8-18-17-13(14)16-15-10-12-7-5-4-6-11(12)2;1-7-4-2-3-5-8(7)6-9;1-2-11-4-3-10-9-5(6)8-7/h4-7,10H,3,8-9H2,1-2H3,(H3,14,16,17);2-6H,1H3;2-4,7H2,1H3,(H3,6,8,9)/b15-10+;;
InChIKeyHHSSEWIGIYVMCQ-OVWKBUNZSA-N
MW578.81 g/mol
LogP3.17
Rot. Bonds13

About 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde

2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde (PubChem CID 172984511) has the molecular formula C26H42N8O3S2 and a molecular weight of 578.81 g/mol. Its IUPAC name is 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde.

Molecular Properties

Compound Name2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
PubChem CID172984511
Molecular FormulaC26H42N8O3S2
Molecular Weight578.81 g/mol
Exact Mass578.28
IUPAC Name2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde
SMILESCCSCCONC(N)=N/N=C/c1ccccc1C.CCSCCONC(N)=NN.Cc1ccccc1C=O
InChIInChI=1S/C13H20N4OS.C8H8O.C5H14N4OS/c1-3-19-9-8-18-17-13(14)16-15-10-12-7-5-4-6-11(12)2;1-7-4-2-3-5-8(7)6-9;1-2-11-4-3-10-9-5(6)8-7/h4-7,10H,3,8-9H2,1-2H3,(H3,14,16,17);2-6H,1H3;2-4,7H2,1H3,(H3,6,8,9)/b15-10+;;
InChIKeyHHSSEWIGIYVMCQ-OVWKBUNZSA-N
XLogP3.17
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.81
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-amino-1-(3-methylsulfonylpropoxy)guanidine;2-chlorobenzaldehyde;2-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylsulfonylpropoxy)guanidine;methane
CID 172952183
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
1-hydroxy-2-[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 172962285
2-[(2-chlorophenyl)methylideneamino]-1-(2-ethoxyethoxy)guanidine
CID 140788358
2-[(E)-(2-fluoro-6-methylphenyl)methylideneamino]-1-propoxyguanidine
CID 172981677
ethanol;2-methylbenzaldehyde
CID 161286186
1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
2-[(E)-[[amino-(hydroxyamino)methylidene]hydrazinylidene]methyl]benzenesulfonic acid
CID 173023985

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The IUPAC name of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde (CID 172984511) is 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde.
What is the SMILES notation for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The canonical SMILES for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde is CCSCCONC(N)=N/N=C/c1ccccc1C.CCSCCONC(N)=NN.Cc1ccccc1C=O.
What is the InChIKey of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
The InChIKey is HHSSEWIGIYVMCQ-OVWKBUNZSA-N. The full InChI is InChI=1S/C13H20N4OS.C8H8O.C5H14N4OS/c1-3-19-9-8-18-17-13(14)16-15-10-12-7-5-4-6-11(12)2;1-7-4-2-3-5-8(7)6-9;1-2-11-4-3-10-9-5(6)8-7/h4-7,10H,3,8-9H2,1-2H3,(H3,14,16,17);2-6H,1H3;2-4,7H2,1H3,(H3,6,8,9)/b15-10+;;.
What are the key properties of 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde?
2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde has a molecular weight of 578.81 g/mol, XLogP of 3.17, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-ethylsulfanylethoxy)guanidine;1-(2-ethylsulfanylethoxy)-2-[(E)-(2-methylphenyl)methylideneamino]guanidine;2-methylbenzaldehyde is sourced from PubChem (CID 172984511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).