1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine

C16H21N5OS — CID 88699413

IUPAC1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(C)Cc1ccc2coc(CSCC/N=C(\N)NC#N)c2c1
InChIInChI=1S/C16H21N5OS/c1-21(2)8-12-3-4-13-9-22-15(14(13)7-12)10-23-6-5-19-16(18)20-11-17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H3,18,19,20)
InChIKeyWSJKLOXAFUEEMR-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.11
Rot. Bonds7

About 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine

1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 88699413) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine
PubChem CID88699413
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(C)Cc1ccc2coc(CSCC/N=C(\N)NC#N)c2c1
InChIInChI=1S/C16H21N5OS/c1-21(2)8-12-3-4-13-9-22-15(14(13)7-12)10-23-6-5-19-16(18)20-11-17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H3,18,19,20)
InChIKeyWSJKLOXAFUEEMR-UHFFFAOYSA-N
XLogP2.11
TPSA90.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine (CID 88699413) is 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine is CN(C)Cc1ccc2coc(CSCC/N=C(\N)NC#N)c2c1.
What is the InChIKey of 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is WSJKLOXAFUEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-21(2)8-12-3-4-13-9-22-15(14(13)7-12)10-23-6-5-19-16(18)20-11-17/h3-4,7,9H,5-6,8,10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine?
1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 331.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[[6-[(dimethylamino)methyl]-2-benzofuran-1-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 88699413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).