1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine

C18H21ClN2S2 — CID 21151441

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
SMILESCCC(C)(C)S/C(=N\c1cccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2S2/c1-4-18(2,3)23-17(21-16-6-5-11-20-12-16)22-13-14-7-9-15(19)10-8-14/h5-12H,4,13H2,1-3H3/b21-17-
InChIKeyWNWKDDJHCJUISI-FXBPSFAMSA-N
MW364.97 g/mol
LogP6.58
Rot. Bonds5

About 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine

1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine (PubChem CID 21151441) has the molecular formula C18H21ClN2S2 and a molecular weight of 364.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
PubChem CID21151441
Molecular FormulaC18H21ClN2S2
Molecular Weight364.97 g/mol
Exact Mass364.08
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine
SMILESCCC(C)(C)S/C(=N\c1cccnc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2S2/c1-4-18(2,3)23-17(21-16-6-5-11-20-12-16)22-13-14-7-9-15(19)10-8-14/h5-12H,4,13H2,1-3H3/b21-17-
InChIKeyWNWKDDJHCJUISI-FXBPSFAMSA-N
XLogP6.58
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.97
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine (CID 21151441) is 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine is CCC(C)(C)S/C(=N\c1cccnc1)SCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine?
The InChIKey is WNWKDDJHCJUISI-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H21ClN2S2/c1-4-18(2,3)23-17(21-16-6-5-11-20-12-16)22-13-14-7-9-15(19)10-8-14/h5-12H,4,13H2,1-3H3/b21-17-.
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine?
1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine has a molecular weight of 364.97 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]-1-(2-methylbutan-2-ylsulfanyl)-N-pyridin-3-ylmethanimine is sourced from PubChem (CID 21151441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).