3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide

C12H16F3N3OS — CID 103369359

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide
SMILESCC1c2ccsc2CCN1CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-7-8-3-5-20-10(8)2-4-18(7)6-9(11(16)17-19)12(13,14)15/h3,5,7,9,19H,2,4,6H2,1H3,(H2,16,17)
InChIKeyODQLLAYAKSKFQN-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.59
Rot. Bonds3

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide (PubChem CID 103369359) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide
PubChem CID103369359
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide
SMILESCC1c2ccsc2CCN1CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H16F3N3OS/c1-7-8-3-5-20-10(8)2-4-18(7)6-9(11(16)17-19)12(13,14)15/h3,5,7,9,19H,2,4,6H2,1H3,(H2,16,17)
InChIKeyODQLLAYAKSKFQN-UHFFFAOYSA-N
XLogP2.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.59
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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Related Compounds

methyl 2-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoate
CID 54939954
2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-thiophen-2-ylethanamine
CID 115287790
2-methyl-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pentan-2-amine
CID 55008664
2-cyclopropyl-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-2-amine
CID 55009206
2-methyl-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butan-2-ol
CID 114495544
(1S)-1-(2-fluorophenyl)-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanol
CID 34192578
N'-hydroxy-3-methyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)butanimidamide
CID 76923749
2-methyl-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]butan-1-amine
CID 55056659
2-ethoxy-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid
CID 63068667
4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzamide
CID 42884410
(2S)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-pyrazol-1-ylpropan-2-ol
CID 94391754
2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetonitrile
CID 60699782

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide (CID 103369359) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide is CC1c2ccsc2CCN1CC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide?
The InChIKey is ODQLLAYAKSKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-7-8-3-5-20-10(8)2-4-18(7)6-9(11(16)17-19)12(13,14)15/h3,5,7,9,19H,2,4,6H2,1H3,(H2,16,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide has a molecular weight of 307.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]propanimidamide is sourced from PubChem (CID 103369359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).