[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate

C20H25N3OS3 — CID 7605648

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC(=O)N(c1nc(CSC(=S)N2CCCC2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H25N3OS3/c1-13-9-14(2)18(15(3)10-13)23(16(4)24)19-21-17(11-26-19)12-27-20(25)22-7-5-6-8-22/h9-11H,5-8,12H2,1-4H3
InChIKeyAGNUKAQCZMQQED-UHFFFAOYSA-N
MW419.64 g/mol
LogP5.37
Rot. Bonds4

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (PubChem CID 7605648) has the molecular formula C20H25N3OS3 and a molecular weight of 419.64 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
PubChem CID7605648
Molecular FormulaC20H25N3OS3
Molecular Weight419.64 g/mol
Exact Mass419.12
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC(=O)N(c1nc(CSC(=S)N2CCCC2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H25N3OS3/c1-13-9-14(2)18(15(3)10-13)23(16(4)24)19-21-17(11-26-19)12-27-20(25)22-7-5-6-8-22/h9-11H,5-8,12H2,1-4H3
InChIKeyAGNUKAQCZMQQED-UHFFFAOYSA-N
XLogP5.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8907868
2-[[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methylamino]-N-methylacetamide
CID 8772344
N-[4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 31988982
N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 24591791
(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
CID 8543369
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 24579027
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 78765679
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 8669153
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate (CID 7605648) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is CC(=O)N(c1nc(CSC(=S)N2CCCC2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
The InChIKey is AGNUKAQCZMQQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS3/c1-13-9-14(2)18(15(3)10-13)23(16(4)24)19-21-17(11-26-19)12-27-20(25)22-7-5-6-8-22/h9-11H,5-8,12H2,1-4H3.
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate has a molecular weight of 419.64 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7605648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).