N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide

C14H19N3S — CID 79212455

IUPACN-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide
SMILESNN/C(=N\C1CCCC1)C1CSc2ccccc21
InChIInChI=1S/C14H19N3S/c15-17-14(16-10-5-1-2-6-10)12-9-18-13-8-4-3-7-11(12)13/h3-4,7-8,10,12H,1-2,5-6,9,15H2,(H,16,17)
InChIKeyTTWGTUHTTXYSHI-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.68
Rot. Bonds2

About N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide

N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide (PubChem CID 79212455) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide
PubChem CID79212455
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide
SMILESNN/C(=N\C1CCCC1)C1CSc2ccccc21
InChIInChI=1S/C14H19N3S/c15-17-14(16-10-5-1-2-6-10)12-9-18-13-8-4-3-7-11(12)13/h3-4,7-8,10,12H,1-2,5-6,9,15H2,(H,16,17)
InChIKeyTTWGTUHTTXYSHI-UHFFFAOYSA-N
XLogP2.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-methyl-2,3-dihydro-1-benzothiophene-3-carboximidamide
CID 79211906
N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide
CID 79205963
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
N-(2-hydroxycyclohexyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213384
3-prop-1-en-2-yl-2,3-dihydro-1-benzothiophene
CID 89250022
N-amino-N'-cycloheptylcycloheptanecarboximidamide
CID 55194306
N-(2-cyclopentyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427418
N-(3-fluoro-2-pyridinyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 75504594
N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211877

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide?
The IUPAC name of N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide (CID 79212455) is N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide.
What is the SMILES notation for N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide?
The canonical SMILES for N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide is NN/C(=N\C1CCCC1)C1CSc2ccccc21.
What is the InChIKey of N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide?
The InChIKey is TTWGTUHTTXYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c15-17-14(16-10-5-1-2-6-10)12-9-18-13-8-4-3-7-11(12)13/h3-4,7-8,10,12H,1-2,5-6,9,15H2,(H,16,17).
What are the key properties of N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide?
N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide has a molecular weight of 261.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboximidamide is sourced from PubChem (CID 79212455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).