3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C16H25N3OS — CID 79205593

IUPAC3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC1CSc2ccccc21
InChIInChI=1S/C16H25N3OS/c1-12(2)9-19(8-7-16(17)18-20)10-13-11-21-15-6-4-3-5-14(13)15/h3-6,12-13,20H,7-11H2,1-2H3,(H2,17,18)
InChIKeyHKUDHBNFPHDDKK-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.97
Rot. Bonds7

About 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 79205593) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID79205593
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)CC1CSc2ccccc21
InChIInChI=1S/C16H25N3OS/c1-12(2)9-19(8-7-16(17)18-20)10-13-11-21-15-6-4-3-5-14(13)15/h3-6,12-13,20H,7-11H2,1-2H3,(H2,17,18)
InChIKeyHKUDHBNFPHDDKK-UHFFFAOYSA-N
XLogP2.97
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 79205593) is 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)CC1CSc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is HKUDHBNFPHDDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(2)9-19(8-7-16(17)18-20)10-13-11-21-15-6-4-3-5-14(13)15/h3-6,12-13,20H,7-11H2,1-2H3,(H2,17,18).
What are the key properties of 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 307.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 79205593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).