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

C14H19N3S — CID 2868577

IUPACN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide
SMILESCCN(C=Nc1sc2c(c1C#N)CCCC2)CC
InChIInChI=1S/C14H19N3S/c1-3-17(4-2)10-16-14-12(9-15)11-7-5-6-8-13(11)18-14/h10H,3-8H2,1-2H3
InChIKeyUYXCKQDXQWRYTN-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.50
Rot. Bonds4

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

N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide (PubChem CID 2868577) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide
PubChem CID2868577
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide
SMILESCCN(C=Nc1sc2c(c1C#N)CCCC2)CC
InChIInChI=1S/C14H19N3S/c1-3-17(4-2)10-16-14-12(9-15)11-7-5-6-8-13(11)18-14/h10H,3-8H2,1-2H3
InChIKeyUYXCKQDXQWRYTN-UHFFFAOYSA-N
XLogP3.50
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.50
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-diethylmethanimidamide?
The IUPAC name of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide (CID 2868577) is N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide.
What is the SMILES notation for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide?
The canonical SMILES for N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide is CCN(C=Nc1sc2c(c1C#N)CCCC2)CC.
What is the InChIKey of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide?
The InChIKey is UYXCKQDXQWRYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-17(4-2)10-16-14-12(9-15)11-7-5-6-8-13(11)18-14/h10H,3-8H2,1-2H3.
What are the key properties of N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide?
N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N,N-diethylmethanimidamide has a molecular weight of 261.39 g/mol, XLogP of 3.50, 4 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-diethylmethanimidamide is sourced from PubChem (CID 2868577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).