2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine

C23H36N8O2S2 — CID 20508668

IUPAC2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESCOc1cccnc1CSCCN/C(N)=N/CCC/N=C(\N)NCCSCc1ncccc1OC
InChIInChI=1S/C23H36N8O2S2/c1-32-20-6-3-8-26-18(20)16-34-14-12-30-22(24)28-10-5-11-29-23(25)31-13-15-35-17-19-21(33-2)7-4-9-27-19/h3-4,6-9H,5,10-17H2,1-2H3,(H3,24,28,30)(H3,25,29,31)
InChIKeyBIHNDDPZBWPQNA-UHFFFAOYSA-N
MW520.73 g/mol
LogP1.86
Rot. Bonds16

About 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine

2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine (PubChem CID 20508668) has the molecular formula C23H36N8O2S2 and a molecular weight of 520.73 g/mol. Its IUPAC name is 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
PubChem CID20508668
Molecular FormulaC23H36N8O2S2
Molecular Weight520.73 g/mol
Exact Mass520.24
IUPAC Name2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESCOc1cccnc1CSCCN/C(N)=N/CCC/N=C(\N)NCCSCc1ncccc1OC
InChIInChI=1S/C23H36N8O2S2/c1-32-20-6-3-8-26-18(20)16-34-14-12-30-22(24)28-10-5-11-29-23(25)31-13-15-35-17-19-21(33-2)7-4-9-27-19/h3-4,6-9H,5,10-17H2,1-2H3,(H3,24,28,30)(H3,25,29,31)
InChIKeyBIHNDDPZBWPQNA-UHFFFAOYSA-N
XLogP1.86
TPSA145.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.73
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 111032661
2-(3-imidazol-1-ylpropyl)-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;trihydrochloride
CID 3068226
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111769363
(3-methoxy-2-pyridinyl)methanamine
CID 45079526
1-cycloheptyl-2-[(3-methoxy-2-pyridinyl)methyl]guanidine
CID 122098192
methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
CID 20509956
2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 13499361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine (CID 20508668) is 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine is COc1cccnc1CSCCN/C(N)=N/CCC/N=C(\N)NCCSCc1ncccc1OC.
What is the InChIKey of 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is BIHNDDPZBWPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O2S2/c1-32-20-6-3-8-26-18(20)16-34-14-12-30-22(24)28-10-5-11-29-23(25)31-13-15-35-17-19-21(33-2)7-4-9-27-19/h3-4,6-9H,5,10-17H2,1-2H3,(H3,24,28,30)(H3,25,29,31).
What are the key properties of 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 520.73 g/mol, XLogP of 1.86, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 20508668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).