ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane

C36H57F3N4OS — CID 144510645

IUPACethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane
SMILESC/C=C\C(=N/C)\C(=N\C)SCC.CC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCC(C)CCC
InChIInChI=1S/C19H23F3N2O.C9H16N2S.C8H18/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-5-7-8(10-3)9(11-4)12-6-2;1-4-6-8(3)7-5-2/h8,10,12,14H,2-7,9,11H2,1H3;5,7H,6H2,1-4H3;8H,4-7H2,1-3H3/b;7-5-,10-8+,11-9-;
InChIKeyREWPCAAASNZBAN-YSZWCTHTSA-N
MW650.94 g/mol
LogP9.84
Rot. Bonds8

About ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane

ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane (PubChem CID 144510645) has the molecular formula C36H57F3N4OS and a molecular weight of 650.94 g/mol. Its IUPAC name is ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane.

Molecular Properties

Compound Nameethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane
PubChem CID144510645
Molecular FormulaC36H57F3N4OS
Molecular Weight650.94 g/mol
Exact Mass650.42
IUPAC Nameethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane
SMILESC/C=C\C(=N/C)\C(=N\C)SCC.CC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCC(C)CCC
InChIInChI=1S/C19H23F3N2O.C9H16N2S.C8H18/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-5-7-8(10-3)9(11-4)12-6-2;1-4-6-8(3)7-5-2/h8,10,12,14H,2-7,9,11H2,1H3;5,7H,6H2,1-4H3;8H,4-7H2,1-3H3/b;7-5-,10-8+,11-9-;
InChIKeyREWPCAAASNZBAN-YSZWCTHTSA-N
XLogP9.84
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane with MolForge

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Related Compounds

N,3-dimethylbutan-2-imine;[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane;2-methylprop-1-ene
CID 144510601
(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane
CID 144510767
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510604
[(2S,3aR,6aR)-2-(2,2-dipropylazetidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71235941
[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane
CID 144510553
[2-[(2,6-diethylcyclohexyl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510523
[(2R,3aR,6aR)-2-(2,5-dimethylpyrrol-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225770
(3S)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510536
(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510598
[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510548
[(2R,3aR,6aR)-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71498051
[(2R,3aR,6aR)-2-[(1,1-dioxothian-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518571

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane?
The IUPAC name of ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane (CID 144510645) is ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane.
What is the SMILES notation for ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane?
The canonical SMILES for ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane is C/C=C\C(=N/C)\C(=N\C)SCC.CC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCC(C)CCC.
What is the InChIKey of ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane?
The InChIKey is REWPCAAASNZBAN-YSZWCTHTSA-N. The full InChI is InChI=1S/C19H23F3N2O.C9H16N2S.C8H18/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-5-7-8(10-3)9(11-4)12-6-2;1-4-6-8(3)7-5-2/h8,10,12,14H,2-7,9,11H2,1H3;5,7H,6H2,1-4H3;8H,4-7H2,1-3H3/b;7-5-,10-8+,11-9-;.
What are the key properties of ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane?
ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane has a molecular weight of 650.94 g/mol, XLogP of 9.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane is sourced from PubChem (CID 144510645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).