1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C25H28FNS2 — CID 25102835

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(S/C=C/C(=N\c2ccccc2)SC2CCC3CCCCC3C2)cc1
InChIInChI=1S/C25H28FNS2/c26-21-11-14-23(15-12-21)28-17-16-25(27-22-8-2-1-3-9-22)29-24-13-10-19-6-4-5-7-20(19)18-24/h1-3,8-9,11-12,14-17,19-20,24H,4-7,10,13,18H2/b17-16+,27-25+
InChIKeyICCGHWAFRUQDPA-GLUPESANSA-N
MW425.64 g/mol
LogP8.25
Rot. Bonds5

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 25102835) has the molecular formula C25H28FNS2 and a molecular weight of 425.64 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID25102835
Molecular FormulaC25H28FNS2
Molecular Weight425.64 g/mol
Exact Mass425.16
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESFc1ccc(S/C=C/C(=N\c2ccccc2)SC2CCC3CCCCC3C2)cc1
InChIInChI=1S/C25H28FNS2/c26-21-11-14-23(15-12-21)28-17-16-25(27-22-8-2-1-3-9-22)29-24-13-10-19-6-4-5-7-20(19)18-24/h1-3,8-9,11-12,14-17,19-20,24H,4-7,10,13,18H2/b17-16+,27-25+
InChIKeyICCGHWAFRUQDPA-GLUPESANSA-N
XLogP8.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 25102835) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is Fc1ccc(S/C=C/C(=N\c2ccccc2)SC2CCC3CCCCC3C2)cc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is ICCGHWAFRUQDPA-GLUPESANSA-N. The full InChI is InChI=1S/C25H28FNS2/c26-21-11-14-23(15-12-21)28-17-16-25(27-22-8-2-1-3-9-22)29-24-13-10-19-6-4-5-7-20(19)18-24/h1-3,8-9,11-12,14-17,19-20,24H,4-7,10,13,18H2/b17-16+,27-25+.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 425.64 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl (E)-3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 25102835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).