2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide

C14H10Cl2F3N3S — CID 169367812

IUPAC2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2F3N3S/c15-6-12(20)22-9-1-3-10(4-2-9)23-13-11(16)5-8(7-21-13)14(17,18)19/h1-5,7H,6H2,(H2,20,22)
InChIKeyDPFZMHOXTGBRBF-UHFFFAOYSA-N
MW380.22 g/mol
LogP5.13
Rot. Bonds4

About 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide

2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide (PubChem CID 169367812) has the molecular formula C14H10Cl2F3N3S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
PubChem CID169367812
Molecular FormulaC14H10Cl2F3N3S
Molecular Weight380.22 g/mol
Exact Mass378.99
IUPAC Name2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C14H10Cl2F3N3S/c15-6-12(20)22-9-1-3-10(4-2-9)23-13-11(16)5-8(7-21-13)14(17,18)19/h1-5,7H,6H2,(H2,20,22)
InChIKeyDPFZMHOXTGBRBF-UHFFFAOYSA-N
XLogP5.13
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.22
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-chloro-2-(4-isothiocyanatophenyl)sulfanyl-5-(trifluoromethyl)pyridine
CID 4071172
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]formamide
CID 168653010
2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide
CID 169368768
2-chloro-N'-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]ethanimidamide
CID 169367074
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3,5-difluoroaniline
CID 61371607
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
2-(4-fluorophenyl)sulfanyl-5-(trifluoromethyl)pyridin-3-amine
CID 139640007
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanimidamide;hydrochloride
CID 138111368
4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329632
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropan-2-ol
CID 86777244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide (CID 169367812) is 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(Sc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide?
The InChIKey is DPFZMHOXTGBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3S/c15-6-12(20)22-9-1-3-10(4-2-9)23-13-11(16)5-8(7-21-13)14(17,18)19/h1-5,7H,6H2,(H2,20,22).
What are the key properties of 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide?
2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide has a molecular weight of 380.22 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]ethanimidamide is sourced from PubChem (CID 169367812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).