3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide

C16H25N3S — CID 79222743

IUPAC3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1Cc2ccccc2S1
InChIInChI=1S/C16H25N3S/c1-12(2)10-19(8-7-16(17)18)11-14-9-13-5-3-4-6-15(13)20-14/h3-6,12,14H,7-11H2,1-2H3,(H3,17,18)
InChIKeyNBHLIPQFPPTLQS-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.99
Rot. Bonds7

About 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide

3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide (PubChem CID 79222743) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide
PubChem CID79222743
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)CC1Cc2ccccc2S1
InChIInChI=1S/C16H25N3S/c1-12(2)10-19(8-7-16(17)18)11-14-9-13-5-3-4-6-15(13)20-14/h3-6,12,14H,7-11H2,1-2H3,(H3,17,18)
InChIKeyNBHLIPQFPPTLQS-UHFFFAOYSA-N
XLogP2.99
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
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 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide?
The IUPAC name of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide (CID 79222743) is 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)CC1Cc2ccccc2S1.
What is the InChIKey of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide?
The InChIKey is NBHLIPQFPPTLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12(2)10-19(8-7-16(17)18)11-14-9-13-5-3-4-6-15(13)20-14/h3-6,12,14H,7-11H2,1-2H3,(H3,17,18).
What are the key properties of 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide?
3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide has a molecular weight of 291.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzothiophen-2-ylmethyl(2-methylpropyl)amino]propanimidamide is sourced from PubChem (CID 79222743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).