[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H30N2O3S3 — CID 8902315

IUPAC[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H30N2O3S3/c1-3-18(4-2)17(23)24-12-16(20)19(14-8-6-5-7-9-14)15-10-11-25(21,22)13-15/h14-15H,3-13H2,1-2H3/t15-/m1/s1
InChIKeyDWMRUJXYNOQXHL-OAHLLOKOSA-N
MW406.64 g/mol
LogP2.69
Rot. Bonds6

About [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8902315) has the molecular formula C17H30N2O3S3 and a molecular weight of 406.64 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8902315
Molecular FormulaC17H30N2O3S3
Molecular Weight406.64 g/mol
Exact Mass406.14
IUPAC Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H30N2O3S3/c1-3-18(4-2)17(23)24-12-16(20)19(14-8-6-5-7-9-14)15-10-11-25(21,22)13-15/h14-15H,3-13H2,1-2H3/t15-/m1/s1
InChIKeyDWMRUJXYNOQXHL-OAHLLOKOSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 84602964
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 7376539
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785152
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919657
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[methyl(3-methylbutan-2-yl)amino]acetamide
CID 75414639
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8902315) is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is DWMRUJXYNOQXHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30N2O3S3/c1-3-18(4-2)17(23)24-12-16(20)19(14-8-6-5-7-9-14)15-10-11-25(21,22)13-15/h14-15H,3-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 406.64 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8902315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).