[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate

C19H30N2OS2 — CID 8818430

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H30N2OS2/c1-7-21(8-2)19(23)24-12-17(22)20-18-15(13(3)4)10-9-11-16(18)14(5)6/h9-11,13-14H,7-8,12H2,1-6H3,(H,20,22)
InChIKeyNYMGVZZNIBZSEQ-UHFFFAOYSA-N
MW366.60 g/mol
LogP5.23
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8818430) has the molecular formula C19H30N2OS2 and a molecular weight of 366.60 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8818430
Molecular FormulaC19H30N2OS2
Molecular Weight366.60 g/mol
Exact Mass366.18
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C19H30N2OS2/c1-7-21(8-2)19(23)24-12-17(22)20-18-15(13(3)4)10-9-11-16(18)14(5)6/h9-11,13-14H,7-8,12H2,1-6H3,(H,20,22)
InChIKeyNYMGVZZNIBZSEQ-UHFFFAOYSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.60
LogP ≤ 55.23
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-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
CID 7841574
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
N',N'-diethyl-N-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108951086
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
CID 43039225
[2-(2,5-difluoroanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8818244
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40703481
N-[2,6-di(propan-2-yl)phenyl]-2-(tetrazol-1-yl)acetamide
CID 8778733
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8818430) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is NYMGVZZNIBZSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS2/c1-7-21(8-2)19(23)24-12-17(22)20-18-15(13(3)4)10-9-11-16(18)14(5)6/h9-11,13-14H,7-8,12H2,1-6H3,(H,20,22).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 366.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).