[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate

C18H23N3OS3 — CID 8894361

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H23N3OS3/c1-4-21(5-2)18(23)25-12-14-11-24-17(19-14)10-16(22)20-15-9-7-6-8-13(15)3/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,22)
InChIKeyOVASUHUMLNOQRP-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.49
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate (PubChem CID 8894361) has the molecular formula C18H23N3OS3 and a molecular weight of 393.60 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate
PubChem CID8894361
Molecular FormulaC18H23N3OS3
Molecular Weight393.60 g/mol
Exact Mass393.10
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C18H23N3OS3/c1-4-21(5-2)18(23)25-12-14-11-24-17(19-14)10-16(22)20-15-9-7-6-8-13(15)3/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,22)
InChIKeyOVASUHUMLNOQRP-UHFFFAOYSA-N
XLogP4.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate (CID 8894361) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1csc(CC(=O)Nc2ccccc2C)n1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate?
The InChIKey is OVASUHUMLNOQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS3/c1-4-21(5-2)18(23)25-12-14-11-24-17(19-14)10-16(22)20-15-9-7-6-8-13(15)3/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,22).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate has a molecular weight of 393.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 8894361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).