1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine

C17H22N6OS3 — CID 54395031

IUPAC1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
SMILESCOc1cccnc1CSCC/N=C(\NC#N)NCCSCc1ccsn1
InChIInChI=1S/C17H22N6OS3/c1-24-16-3-2-5-19-15(16)12-26-10-7-21-17(22-13-18)20-6-9-25-11-14-4-8-27-23-14/h2-5,8H,6-7,9-12H2,1H3,(H2,20,21,22)
InChIKeyVJILPZAMWAZFBY-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.73
Rot. Bonds11

About 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 54395031) has the molecular formula C17H22N6OS3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
PubChem CID54395031
Molecular FormulaC17H22N6OS3
Molecular Weight422.61 g/mol
Exact Mass422.10
IUPAC Name1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
SMILESCOc1cccnc1CSCC/N=C(\NC#N)NCCSCc1ccsn1
InChIInChI=1S/C17H22N6OS3/c1-24-16-3-2-5-19-15(16)12-26-10-7-21-17(22-13-18)20-6-9-25-11-14-4-8-27-23-14/h2-5,8H,6-7,9-12H2,1H3,(H2,20,21,22)
InChIKeyVJILPZAMWAZFBY-UHFFFAOYSA-N
XLogP2.73
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
2-[3-[[amino-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]methylidene]amino]propyl]-1-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 20508668
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
CID 110182152
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
(E)-1-N-butyl-1-N'-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70509724

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine (CID 54395031) is 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine is COc1cccnc1CSCC/N=C(\NC#N)NCCSCc1ccsn1.
What is the InChIKey of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is VJILPZAMWAZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS3/c1-24-16-3-2-5-19-15(16)12-26-10-7-21-17(22-13-18)20-6-9-25-11-14-4-8-27-23-14/h2-5,8H,6-7,9-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 422.61 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).