N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide

C16H23N3S — CID 122096810

IUPACN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide
SMILESN/C(=N\CC1CSc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H23N3S/c17-16(19-9-5-1-2-6-10-19)18-11-13-12-20-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2,(H2,17,18)
InChIKeyNSWCZDKIHANHOR-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.07
Rot. Bonds2

About N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide

N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide (PubChem CID 122096810) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide
PubChem CID122096810
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide
SMILESN/C(=N\CC1CSc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H23N3S/c17-16(19-9-5-1-2-6-10-19)18-11-13-12-20-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2,(H2,17,18)
InChIKeyNSWCZDKIHANHOR-UHFFFAOYSA-N
XLogP3.07
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide?
The IUPAC name of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide (CID 122096810) is N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide.
What is the SMILES notation for N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide?
The canonical SMILES for N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide is N/C(=N\CC1CSc2ccccc21)N1CCCCCC1.
What is the InChIKey of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide?
The InChIKey is NSWCZDKIHANHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-16(19-9-5-1-2-6-10-19)18-11-13-12-20-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2,(H2,17,18).
What are the key properties of N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide?
N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide has a molecular weight of 289.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepane-1-carboximidamide is sourced from PubChem (CID 122096810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).