1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine

C22H34N6O2S2 — CID 3055247

IUPAC1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(C)Cc1ccc(CSCC/N=C(\NC#N)NCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C22H34N6O2S2/c1-27(2)13-18-5-7-20(29-18)15-31-11-9-24-22(26-17-23)25-10-12-32-16-21-8-6-19(30-21)14-28(3)4/h5-8H,9-16H2,1-4H3,(H2,24,25,26)
InChIKeyLPWXASFIPNYFQP-UHFFFAOYSA-N
MW478.69 g/mol
LogP3.18
Rot. Bonds14

About 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine

1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 3055247) has the molecular formula C22H34N6O2S2 and a molecular weight of 478.69 g/mol. Its IUPAC name is 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine
PubChem CID3055247
Molecular FormulaC22H34N6O2S2
Molecular Weight478.69 g/mol
Exact Mass478.22
IUPAC Name1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(C)Cc1ccc(CSCC/N=C(\NC#N)NCCSCc2ccc(CN(C)C)o2)o1
InChIInChI=1S/C22H34N6O2S2/c1-27(2)13-18-5-7-20(29-18)15-31-11-9-24-22(26-17-23)25-10-12-32-16-21-8-6-19(30-21)14-28(3)4/h5-8H,9-16H2,1-4H3,(H2,24,25,26)
InChIKeyLPWXASFIPNYFQP-UHFFFAOYSA-N
XLogP3.18
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.18
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'}

Analyze 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine with MolForge

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Related Compounds

Ranitidine
CID 3001055
Ranisen
CID 5039
N,N'-Bis(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)sulfanyl)ethyl)-2-nitroethene-1,1-diamine
CID 3055214
5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
CID 162203
2-Furanmethanamine, 5,5'-(1,3-propanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071772
2-Furanmethanamine, 5,5'-(1,4-butanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071773
2-Furanmethanamine, 5,5'-(1,5-pentanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071774
2-Furanmethanamine, 5,5'-(1,6-hexanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071775
2-Furanmethanamine, 5,5'-(1,7-heptanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071776
2-Furanmethanamine, 5,5'-(1,8-octanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071777
2-Furanmethanamine, 5,5'-(1,9-nonanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3071778
2-Furanmethanamine, 5,5'-(1,2-ethanediylbis(thiomethylene))bis(N,N-dimethyl-
CID 3088389

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine (CID 3055247) is 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine is CN(C)Cc1ccc(CSCC/N=C(\NC#N)NCCSCc2ccc(CN(C)C)o2)o1.
What is the InChIKey of 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is LPWXASFIPNYFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2S2/c1-27(2)13-18-5-7-20(29-18)15-31-11-9-24-22(26-17-23)25-10-12-32-16-21-8-6-19(30-21)14-28(3)4/h5-8H,9-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine?
1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 478.69 g/mol, XLogP of 3.18, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,3-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 3055247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).