N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide

C14H17N3S — CID 162375297

IUPACN'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC(C)c1c(CC)sc(/N=C/N(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-6-10(3)13-11(8-15)14(16-9-17(4)5)18-12(13)7-2/h1,9-10H,7H2,2-5H3/b16-9+
InChIKeyXDBDJASFDIWDDD-CXUHLZMHSA-N
MW259.38 g/mol
LogP3.14
Rot. Bonds4

About N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide

N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 162375297) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID162375297
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESC#CC(C)c1c(CC)sc(/N=C/N(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-6-10(3)13-11(8-15)14(16-9-17(4)5)18-12(13)7-2/h1,9-10H,7H2,2-5H3/b16-9+
InChIKeyXDBDJASFDIWDDD-CXUHLZMHSA-N
XLogP3.14
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylimidoformamide
CID 6007543
N'-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-diethyl-formamidine
CID 9629838
N'-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-diisobutyl-formamidine
CID 9670583
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylformimidamide
CID 2843646
N'-(3-cyano-5,6-dihydro-4h-cyclopenta[b]thiophen-2-yl)-N,N-dimethylformimidamide
CID 2999708
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzo-thiophen-2-yl)-N,N-dimethylformimidamide
CID 4091112
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylimidoformamide
CID 6243091
2-[(1E)-2-(dimethylamino)-1-azavinyl]-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carbonitrile
CID 9554683
N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylimidoformamide
CID 9586699
N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 45286064
N'-(3-cyano-4,5-dimethylthien-2-yl)-N,N-dimethylimidoformamide
CID 75110449
Cambridge id 5789222
CID 2868577

Frequently Asked Questions

What is the IUPAC name of N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide (CID 162375297) is N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide is C#CC(C)c1c(CC)sc(/N=C/N(C)C)c1C#N.
What is the InChIKey of N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is XDBDJASFDIWDDD-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3S/c1-6-10(3)13-11(8-15)14(16-9-17(4)5)18-12(13)7-2/h1,9-10H,7H2,2-5H3/b16-9+.
What are the key properties of N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 259.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-but-3-yn-2-yl-3-cyano-5-ethylthiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162375297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).