methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate

C15H18N4OS — CID 20849739

IUPACmethyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate
SMILESCSC(=N\N=C(\C)c1cc2ccccc2o1)/N=C/N(C)C
InChIInChI=1S/C15H18N4OS/c1-11(17-18-15(21-4)16-10-19(2)3)14-9-12-7-5-6-8-13(12)20-14/h5-10H,1-4H3/b16-10+,17-11-,18-15-
InChIKeyVUQWKBJVXSTLOS-CGPIWZAASA-N
MW302.40 g/mol
LogP3.47
Rot. Bonds3

About methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate

methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate (PubChem CID 20849739) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namemethyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate
PubChem CID20849739
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Namemethyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate
SMILESCSC(=N\N=C(\C)c1cc2ccccc2o1)/N=C/N(C)C
InChIInChI=1S/C15H18N4OS/c1-11(17-18-15(21-4)16-10-19(2)3)14-9-12-7-5-6-8-13(12)20-14/h5-10H,1-4H3/b16-10+,17-11-,18-15-
InChIKeyVUQWKBJVXSTLOS-CGPIWZAASA-N
XLogP3.47
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate
CID 97295486
N-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-N-methylmethanamine
CID 59951457
N,N-dimethyl-1-benzofuran-2-carbothioamide
CID 119087189
[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
CID 53467236
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013735
1-(1-benzofuran-2-yl)ethanone
CID 15435
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1-benzofuran-2-carboxamide
CID 91260047
(Z)-4-(1-benzofuran-2-yl)pent-3-en-2-ol
CID 103971192
1-(1-benzofuran-2-yl)-N-[[4-[[1-(1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]methoxy]ethanimine
CID 3593438
1-(1-benzofuran-2-yl)ethanone;molecular hydrogen;toluene;dihydrate
CID 142129811
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate?
The IUPAC name of methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate (CID 20849739) is methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate.
What is the SMILES notation for methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate?
The canonical SMILES for methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate is CSC(=N\N=C(\C)c1cc2ccccc2o1)/N=C/N(C)C.
What is the InChIKey of methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate?
The InChIKey is VUQWKBJVXSTLOS-CGPIWZAASA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11(17-18-15(21-4)16-10-19(2)3)14-9-12-7-5-6-8-13(12)20-14/h5-10H,1-4H3/b16-10+,17-11-,18-15-.
What are the key properties of methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate?
methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate has a molecular weight of 302.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N'-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-N-(dimethylaminomethylidene)carbamimidothioate is sourced from PubChem (CID 20849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).