N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide

C12H15N3S — CID 2843646

IUPACN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C12H15N3S/c1-15(2)8-14-12-10(7-13)9-5-3-4-6-11(9)16-12/h8H,3-6H2,1-2H3
InChIKeyARSRUQWMZUTUAG-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.72
Rot. Bonds2

About N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide

N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 2843646) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID2843646
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C12H15N3S/c1-15(2)8-14-12-10(7-13)9-5-3-4-6-11(9)16-12/h8H,3-6H2,1-2H3
InChIKeyARSRUQWMZUTUAG-UHFFFAOYSA-N
XLogP2.72
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide (CID 2843646) is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is CN(C)C=Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is ARSRUQWMZUTUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-15(2)8-14-12-10(7-13)9-5-3-4-6-11(9)16-12/h8H,3-6H2,1-2H3.
What are the key properties of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 233.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2843646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).