N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide

C13H17N3S — CID 2903039

IUPACN'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C13H17N3S/c1-16(2)9-15-13-11(8-14)10-6-4-3-5-7-12(10)17-13/h9H,3-7H2,1-2H3
InChIKeyJEIAUYARXNNCFA-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.11
Rot. Bonds2

About N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide

N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 2903039) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide
PubChem CID2903039
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C13H17N3S/c1-16(2)9-15-13-11(8-14)10-6-4-3-5-7-12(10)17-13/h9H,3-7H2,1-2H3
InChIKeyJEIAUYARXNNCFA-UHFFFAOYSA-N
XLogP3.11
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.11
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide (CID 2903039) is N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide is CN(C)C=Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is JEIAUYARXNNCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(2)9-15-13-11(8-14)10-6-4-3-5-7-12(10)17-13/h9H,3-7H2,1-2H3.
What are the key properties of N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide?
N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 247.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 2903039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).