ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane

C20H29F3N4S — CID 145011892

IUPACethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane
SMILESC=NN(/C=C1/C=NC(C(F)(F)F)=CC1)c1ncccc1SCC.CC.CCC
InChIInChI=1S/C15H15F3N4S.C3H8.C2H6/c1-3-23-12-5-4-8-20-14(12)22(19-2)10-11-6-7-13(21-9-11)15(16,17)18;1-3-2;1-2/h4-5,7-10H,2-3,6H2,1H3;3H2,1-2H3;1-2H3/b11-10+;;
InChIKeyLDINRMSSLHLFBJ-BGNBUWATSA-N
MW414.54 g/mol
LogP6.86
Rot. Bonds5

About ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane

ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane (PubChem CID 145011892) has the molecular formula C20H29F3N4S and a molecular weight of 414.54 g/mol. Its IUPAC name is ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane.

Molecular Properties

Compound Nameethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane
PubChem CID145011892
Molecular FormulaC20H29F3N4S
Molecular Weight414.54 g/mol
Exact Mass414.21
IUPAC Nameethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane
SMILESC=NN(/C=C1/C=NC(C(F)(F)F)=CC1)c1ncccc1SCC.CC.CCC
InChIInChI=1S/C15H15F3N4S.C3H8.C2H6/c1-3-23-12-5-4-8-20-14(12)22(19-2)10-11-6-7-13(21-9-11)15(16,17)18;1-3-2;1-2/h4-5,7-10H,2-3,6H2,1H3;3H2,1-2H3;1-2H3/b11-10+;;
InChIKeyLDINRMSSLHLFBJ-BGNBUWATSA-N
XLogP6.86
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane?
The IUPAC name of ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane (CID 145011892) is ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane.
What is the SMILES notation for ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane?
The canonical SMILES for ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane is C=NN(/C=C1/C=NC(C(F)(F)F)=CC1)c1ncccc1SCC.CC.CCC.
What is the InChIKey of ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane?
The InChIKey is LDINRMSSLHLFBJ-BGNBUWATSA-N. The full InChI is InChI=1S/C15H15F3N4S.C3H8.C2H6/c1-3-23-12-5-4-8-20-14(12)22(19-2)10-11-6-7-13(21-9-11)15(16,17)18;1-3-2;1-2/h4-5,7-10H,2-3,6H2,1H3;3H2,1-2H3;1-2H3/b11-10+;;.
What are the key properties of ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane?
ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane has a molecular weight of 414.54 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane is sourced from PubChem (CID 145011892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).