2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride

C8H8Cl2F3N3S — CID 138111368

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H7ClF3N3S.ClH/c9-5-1-4(8(10,11)12)2-15-7(5)16-3-6(13)14;/h1-2H,3H2,(H3,13,14);1H
InChIKeySZXLJHRNAWAXGO-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.20
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride (PubChem CID 138111368) has the molecular formula C8H8Cl2F3N3S and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride
PubChem CID138111368
Molecular FormulaC8H8Cl2F3N3S
Molecular Weight306.14 g/mol
Exact Mass304.98
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)CSc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H7ClF3N3S.ClH/c9-5-1-4(8(10,11)12)2-15-7(5)16-3-6(13)14;/h1-2H,3H2,(H3,13,14);1H
InChIKeySZXLJHRNAWAXGO-UHFFFAOYSA-N
XLogP3.20
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.20
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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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744942
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
3-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744944
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 2388407
3-chloro-2-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 1473940
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride (CID 138111368) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride is Cl.[H]/N=C(\N)CSc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride?
The InChIKey is SZXLJHRNAWAXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3S.ClH/c9-5-1-4(8(10,11)12)2-15-7(5)16-3-6(13)14;/h1-2H,3H2,(H3,13,14);1H.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride has a molecular weight of 306.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 138111368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).