[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate

C16H22N2OS2 — CID 7841301

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H22N2OS2/c1-3-18(4-2)16(20)21-11-15(19)17-14-9-8-12-6-5-7-13(12)10-14/h8-10H,3-7,11H2,1-2H3,(H,17,19)
InChIKeyVNGZWKNCNNSJJP-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.47
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 7841301) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID7841301
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C16H22N2OS2/c1-3-18(4-2)16(20)21-11-15(19)17-14-9-8-12-6-5-7-13(12)10-14/h8-10H,3-7,11H2,1-2H3,(H,17,19)
InChIKeyVNGZWKNCNNSJJP-UHFFFAOYSA-N
XLogP3.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] N,N-diethylcarbamodithioate
CID 8938468
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060779
N-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
CID 59873074
[2-(dibenzofuran-3-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2915941
N-(2,3-dihydro-1H-inden-5-yl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705933
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 61031459
N-(2,3-dihydro-1H-inden-5-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 38651828
N-(2,3-dihydro-1H-inden-5-yl)-2-piperidin-4-ylsulfanylacetamide
CID 114626426
N-(2,3-dihydro-1H-inden-5-yl)-3-methylsulfonylpropanamide
CID 47160249
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 7841301) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is VNGZWKNCNNSJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-3-18(4-2)16(20)21-11-15(19)17-14-9-8-12-6-5-7-13(12)10-14/h8-10H,3-7,11H2,1-2H3,(H,17,19).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 322.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).