3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

C23H28FNS2 — CID 58579812

IUPAC3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCCC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C(C)CC
InChIInChI=1S/C23H28FNS2/c1-4-9-22(18(3)5-2)27-23(25-20-10-7-6-8-11-20)16-17-26-21-14-12-19(24)13-15-21/h6-8,10-18,22H,4-5,9H2,1-3H3/b17-16?,25-23-
InChIKeyVQLNTFAERUJIIG-AEFJEBGZSA-N
MW401.62 g/mol
LogP8.11
Rot. Bonds9

About 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate

3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 58579812) has the molecular formula C23H28FNS2 and a molecular weight of 401.62 g/mol. Its IUPAC name is 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Name3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
PubChem CID58579812
Molecular FormulaC23H28FNS2
Molecular Weight401.62 g/mol
Exact Mass401.16
IUPAC Name3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
SMILESCCCC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C(C)CC
InChIInChI=1S/C23H28FNS2/c1-4-9-22(18(3)5-2)27-23(25-20-10-7-6-8-11-20)16-17-26-21-14-12-19(24)13-15-21/h6-8,10-18,22H,4-5,9H2,1-3H3/b17-16?,25-23-
InChIKeyVQLNTFAERUJIIG-AEFJEBGZSA-N
XLogP8.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 58.11
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 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate (CID 58579812) is 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is CCCC(S/C(C=CSc1ccc(F)cc1)=N\c1ccccc1)C(C)CC.
What is the InChIKey of 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is VQLNTFAERUJIIG-AEFJEBGZSA-N. The full InChI is InChI=1S/C23H28FNS2/c1-4-9-22(18(3)5-2)27-23(25-20-10-7-6-8-11-20)16-17-26-21-14-12-19(24)13-15-21/h6-8,10-18,22H,4-5,9H2,1-3H3/b17-16?,25-23-.
What are the key properties of 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate?
3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 401.62 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-4-yl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 58579812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).