1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine

C17H23N5OS — CID 57045289

IUPAC1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1occ2cc(CN(C)C)ccc12
InChIInChI=1S/C17H23N5OS/c1-19-17(21-12-18)20-6-7-24-11-16-15-5-4-13(9-22(2)3)8-14(15)10-23-16/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,19,20,21)
InChIKeyOQXZBPBGWCARLE-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.37
Rot. Bonds7

About 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine

1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 57045289) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID57045289
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1occ2cc(CN(C)C)ccc12
InChIInChI=1S/C17H23N5OS/c1-19-17(21-12-18)20-6-7-24-11-16-15-5-4-13(9-22(2)3)8-14(15)10-23-16/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,19,20,21)
InChIKeyOQXZBPBGWCARLE-UHFFFAOYSA-N
XLogP2.37
TPSA76.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine
CID 88699413
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1-cyano-2-methyl-3-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54407518
1-cyano-2-methyl-3-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54242987
1-cyano-2-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylsulfanyl]ethyl]guanidine
CID 54178994
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-[2-[(4-chloro-2-methylpyrimidin-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54209434
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345421
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
CID 12952027

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine (CID 57045289) is 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCSCc1occ2cc(CN(C)C)ccc12.
What is the InChIKey of 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is OQXZBPBGWCARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-19-17(21-12-18)20-6-7-24-11-16-15-5-4-13(9-22(2)3)8-14(15)10-23-16/h4-5,8,10H,6-7,9,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 345.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[[5-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 57045289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).