2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine

C24H25Cl3F2N12 — CID 172956767

IUPAC2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Cl)cc(Cl)c1.NC(N)=N/N=C/c1cc(F)c(F)cc1Cl.NC(N)=N/N=C/c1ccccc1
InChIInChI=1S/C8H8Cl2N4.C8H7ClF2N4.C8H10N4/c9-6-1-5(2-7(10)3-6)4-13-14-8(11)12;9-5-2-7(11)6(10)1-4(5)3-14-15-8(12)13;9-8(10)12-11-6-7-4-2-1-3-5-7/h1-4H,(H4,11,12,14);1-3H,(H4,12,13,15);1-6H,(H4,9,10,12)/b13-4+;14-3+;11-6+
InChIKeyIUZVOPOHBQGGNK-HCPNUPLASA-N
MW625.90 g/mol
LogP3.12
Rot. Bonds6

About 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine

2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine (PubChem CID 172956767) has the molecular formula C24H25Cl3F2N12 and a molecular weight of 625.90 g/mol. Its IUPAC name is 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine
PubChem CID172956767
Molecular FormulaC24H25Cl3F2N12
Molecular Weight625.90 g/mol
Exact Mass624.14
IUPAC Name2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Cl)cc(Cl)c1.NC(N)=N/N=C/c1cc(F)c(F)cc1Cl.NC(N)=N/N=C/c1ccccc1
InChIInChI=1S/C8H8Cl2N4.C8H7ClF2N4.C8H10N4/c9-6-1-5(2-7(10)3-6)4-13-14-8(11)12;9-5-2-7(11)6(10)1-4(5)3-14-15-8(12)13;9-8(10)12-11-6-7-4-2-1-3-5-7/h1-4H,(H4,11,12,14);1-3H,(H4,12,13,15);1-6H,(H4,9,10,12)/b13-4+;14-3+;11-6+
InChIKeyIUZVOPOHBQGGNK-HCPNUPLASA-N
XLogP3.12
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.90
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichlorophenyl)methylideneamino]guanidine
CID 66842284
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
2-[(3,4,5-trichlorophenyl)methylideneamino]guanidine
CID 140863883
2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]guanidine
CID 168591423
2-[(E)-(2-chloro-3-fluorophenyl)methylideneamino]guanidine;2-[(E)-(3-chlorophenyl)methylideneamino]guanidine;2-[(E)-(2,5-dichlorophenyl)methylideneamino]guanidine;2-[(E)-(2,6-dichloro-3-pyridinyl)methylideneamino]guanidine;2-[(E)-(3-fluorophenyl)methylideneamino]guanidine
CID 172957365
2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880611
2-[(3-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 66841829
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140
2-[(4-amino-2-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 171369925
2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880621
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]guanidine
CID 168592367

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine (CID 172956767) is 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine is NC(N)=N/N=C/c1cc(Cl)cc(Cl)c1.NC(N)=N/N=C/c1cc(F)c(F)cc1Cl.NC(N)=N/N=C/c1ccccc1.
What is the InChIKey of 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine?
The InChIKey is IUZVOPOHBQGGNK-HCPNUPLASA-N. The full InChI is InChI=1S/C8H8Cl2N4.C8H7ClF2N4.C8H10N4/c9-6-1-5(2-7(10)3-6)4-13-14-8(11)12;9-5-2-7(11)6(10)1-4(5)3-14-15-8(12)13;9-8(10)12-11-6-7-4-2-1-3-5-7/h1-4H,(H4,11,12,14);1-3H,(H4,12,13,15);1-6H,(H4,9,10,12)/b13-4+;14-3+;11-6+.
What are the key properties of 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine?
2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine has a molecular weight of 625.90 g/mol, XLogP of 3.12, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzylideneamino]guanidine;2-[(E)-(2-chloro-4,5-difluorophenyl)methylideneamino]guanidine;2-[(E)-(3,5-dichlorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 172956767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).