[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

C16H27N3O2S2 — CID 8818172

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H27N3O2S2/c1-3-19(4-2)16(22)23-12-14(20)18-15(21)17-11-10-13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H2,17,18,20,21)
InChIKeyITQZKYRRVSJUQB-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.06
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8818172) has the molecular formula C16H27N3O2S2 and a molecular weight of 357.55 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8818172
Molecular FormulaC16H27N3O2S2
Molecular Weight357.55 g/mol
Exact Mass357.15
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H27N3O2S2/c1-3-19(4-2)16(22)23-12-14(20)18-15(21)17-11-10-13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H2,17,18,20,21)
InChIKeyITQZKYRRVSJUQB-UHFFFAOYSA-N
XLogP3.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108972559
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
CID 103603928
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17398689
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084867
N-[2-(cyclohexen-1-yl)ethyl]-N',N'-diethyl-3-methylpentanediamide
CID 25246872
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(cyclooctylamino)acetamide
CID 9265253
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625304
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]-N'-ethylpropanediamide
CID 108942896
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930090
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903400
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106177489
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethoxyethyl)urea
CID 86998860

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8818172) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is ITQZKYRRVSJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S2/c1-3-19(4-2)16(22)23-12-14(20)18-15(21)17-11-10-13-8-6-5-7-9-13/h8H,3-7,9-12H2,1-2H3,(H2,17,18,20,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 357.55 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).