[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate

C18H23FN2O2S2 — CID 3486075

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN2O2S2/c1-3-20(4-2)18(24)25-15-7-5-6-12-21(17(15)23)16(22)13-8-10-14(19)11-9-13/h8-11,15H,3-7,12H2,1-2H3
InChIKeyDHXHSOCQYKJUHK-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.71
Rot. Bonds4

About [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate (PubChem CID 3486075) has the molecular formula C18H23FN2O2S2 and a molecular weight of 382.53 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate
PubChem CID3486075
Molecular FormulaC18H23FN2O2S2
Molecular Weight382.53 g/mol
Exact Mass382.12
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H23FN2O2S2/c1-3-20(4-2)18(24)25-15-7-5-6-12-21(17(15)23)16(22)13-8-10-14(19)11-9-13/h8-11,15H,3-7,12H2,1-2H3
InChIKeyDHXHSOCQYKJUHK-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate (CID 3486075) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate?
The InChIKey is DHXHSOCQYKJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S2/c1-3-20(4-2)18(24)25-15-7-5-6-12-21(17(15)23)16(22)13-8-10-14(19)11-9-13/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate has a molecular weight of 382.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 3486075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).