2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H16F3N3OS — CID 103369758

IUPAC2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCc1cc2c(s1)CCC2)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)9(11(16)18-19)6-17-5-8-4-7-2-1-3-10(7)20-8/h4,9,17,19H,1-3,5-6H2,(H2,16,18)
InChIKeyMLDBWLMDRYHAHZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.25
Rot. Bonds5

About 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369758) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369758
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCc1cc2c(s1)CCC2)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c13-12(14,15)9(11(16)18-19)6-17-5-8-4-7-2-1-3-10(7)20-8/h4,9,17,19H,1-3,5-6H2,(H2,16,18)
InChIKeyMLDBWLMDRYHAHZ-UHFFFAOYSA-N
XLogP2.25
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
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 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369758) is 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCc1cc2c(s1)CCC2)C(F)(F)F.
What is the InChIKey of 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MLDBWLMDRYHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c13-12(14,15)9(11(16)18-19)6-17-5-8-4-7-2-1-3-10(7)20-8/h4,9,17,19H,1-3,5-6H2,(H2,16,18).
What are the key properties of 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 307.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).