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

C16H23N3S — CID 79205963

IUPACN-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide
SMILESNN/C(=N\C1CCCCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C16H23N3S/c17-19-16(18-13-8-3-1-2-4-9-13)15-11-12-7-5-6-10-14(12)20-15/h5-7,10,13,15H,1-4,8-9,11,17H2,(H,18,19)
InChIKeyHPLSSHWRQGQYKS-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.29
Rot. Bonds2

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

N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide (PubChem CID 79205963) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide
PubChem CID79205963
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide
SMILESNN/C(=N\C1CCCCCC1)C1Cc2ccccc2S1
InChIInChI=1S/C16H23N3S/c17-19-16(18-13-8-3-1-2-4-9-13)15-11-12-7-5-6-10-14(12)20-15/h5-7,10,13,15H,1-4,8-9,11,17H2,(H,18,19)
InChIKeyHPLSSHWRQGQYKS-UHFFFAOYSA-N
XLogP3.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide?
The IUPAC name of N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide (CID 79205963) is N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide?
The canonical SMILES for N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide is NN/C(=N\C1CCCCCC1)C1Cc2ccccc2S1.
What is the InChIKey of N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide?
The InChIKey is HPLSSHWRQGQYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-19-16(18-13-8-3-1-2-4-9-13)15-11-12-7-5-6-10-14(12)20-15/h5-7,10,13,15H,1-4,8-9,11,17H2,(H,18,19).
What are the key properties of N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide?
N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide has a molecular weight of 289.45 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-cycloheptyl-2,3-dihydro-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 79205963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).