(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate

C18H24N2O2S2 — CID 3507022

IUPAC(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H24N2O2S2/c1-3-19(4-2)18(23)24-15-12-8-9-13-20(17(15)22)16(21)14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeySHEQJKSTPOKUMN-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.57
Rot. Bonds4

About (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate

(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate (PubChem CID 3507022) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate
PubChem CID3507022
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCN(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C18H24N2O2S2/c1-3-19(4-2)18(23)24-15-12-8-9-13-20(17(15)22)16(21)14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3
InChIKeySHEQJKSTPOKUMN-UHFFFAOYSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.57
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-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate (CID 3507022) is (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1CCCCN(C(=O)c2ccccc2)C1=O.
What is the InChIKey of (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate?
The InChIKey is SHEQJKSTPOKUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-3-19(4-2)18(23)24-15-12-8-9-13-20(17(15)22)16(21)14-10-6-5-7-11-14/h5-7,10-11,15H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate?
(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate has a molecular weight of 364.54 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 3507022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).