2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide

C10H10ClF3N2S — CID 169368162

IUPAC2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cc(C(F)(F)F)ccc1CS
InChIInChI=1S/C10H10ClF3N2S/c11-4-9(15)16-8-3-7(10(12,13)14)2-1-6(8)5-17/h1-3,17H,4-5H2,(H2,15,16)
InChIKeyPWSYJQRLJNQFBH-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.36
Rot. Bonds3

About 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide

2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 169368162) has the molecular formula C10H10ClF3N2S and a molecular weight of 282.72 g/mol. Its IUPAC name is 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID169368162
Molecular FormulaC10H10ClF3N2S
Molecular Weight282.72 g/mol
Exact Mass282.02
IUPAC Name2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cc(C(F)(F)F)ccc1CS
InChIInChI=1S/C10H10ClF3N2S/c11-4-9(15)16-8-3-7(10(12,13)14)2-1-6(8)5-17/h1-3,17H,4-5H2,(H2,15,16)
InChIKeyPWSYJQRLJNQFBH-UHFFFAOYSA-N
XLogP3.36
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
2-chloro-N'-[2,3,4-trifluoro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169366173
N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
CID 169365728
2-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide
CID 91755373
N'-[2-(anilinocarbamoyl)-4-(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169368384
2-chloro-N'-[2,4-dichloro-3-(trifluoromethyl)phenyl]ethanimidamide
CID 169366495
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide
CID 169369356
2-chloro-N'-[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]ethanimidamide
CID 169367038
2-chloro-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169366975

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide (CID 169368162) is 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide is N/C(CCl)=N/c1cc(C(F)(F)F)ccc1CS.
What is the InChIKey of 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is PWSYJQRLJNQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2S/c11-4-9(15)16-8-3-7(10(12,13)14)2-1-6(8)5-17/h1-3,17H,4-5H2,(H2,15,16).
What are the key properties of 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide?
2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 282.72 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 169368162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).