(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate

C18H26N2OS2 — CID 102072685

IUPAC(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C18H26N2OS2/c1-3-19(4-2)18(22)23-16-11-8-12-20(17(21)13-16)14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3
InChIKeyGDCYHGAHLAYAPK-UHFFFAOYSA-N
MW350.55 g/mol
LogP3.93
Rot. Bonds5

About (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate

(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate (PubChem CID 102072685) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate
PubChem CID102072685
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCN(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C18H26N2OS2/c1-3-19(4-2)18(22)23-16-11-8-12-20(17(21)13-16)14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3
InChIKeyGDCYHGAHLAYAPK-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-oxocyclohexyl) N,N-diethylcarbamodithioate
CID 11586818
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
1,4-dibenzylpiperidin-2-one
CID 57246894
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
1-benzyl-4-(4-ethylphenyl)piperidin-2-one
CID 139936117
7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505833
1-benzyl-N-[2-(diethylcarbamoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572365
(3R)-1-benzyl-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 93017351
N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
CID 67856003
2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]-ethylamino]acetic acid
CID 124683732
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate (CID 102072685) is (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1CCCN(Cc2ccccc2)C(=O)C1.
What is the InChIKey of (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate?
The InChIKey is GDCYHGAHLAYAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2/c1-3-19(4-2)18(22)23-16-11-8-12-20(17(21)13-16)14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3.
What are the key properties of (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate?
(1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate has a molecular weight of 350.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-oxoazepan-4-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 102072685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).