[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

C18H23N4OS3+ — CID 9457635

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCc1ccc(-c2csc(NC(=O)CSC(=S)N3CC[NH+](C)CC3)n2)cc1
InChIInChI=1S/C18H22N4OS3/c1-13-3-5-14(6-4-13)15-11-25-17(19-15)20-16(23)12-26-18(24)22-9-7-21(2)8-10-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,23)/p+1
InChIKeyRAGMDOZJKZFVFB-UHFFFAOYSA-O
MW407.61 g/mol
LogP1.91
Rot. Bonds4

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9457635) has the molecular formula C18H23N4OS3+ and a molecular weight of 407.61 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9457635
Molecular FormulaC18H23N4OS3+
Molecular Weight407.61 g/mol
Exact Mass407.10
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESCc1ccc(-c2csc(NC(=O)CSC(=S)N3CC[NH+](C)CC3)n2)cc1
InChIInChI=1S/C18H22N4OS3/c1-13-3-5-14(6-4-13)15-11-25-17(19-15)20-16(23)12-26-18(24)22-9-7-21(2)8-10-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,23)/p+1
InChIKeyRAGMDOZJKZFVFB-UHFFFAOYSA-O
XLogP1.91
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7605698
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 9483978
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylacetamide
CID 4051688
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 41151826
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
2-(cyclopropylmethylamino)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676910
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 111542504
2-(4-chlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 844056
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820378
2-(2,5-dioxoimidazolidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 86932930
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (CID 9457635) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is Cc1ccc(-c2csc(NC(=O)CSC(=S)N3CC[NH+](C)CC3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is RAGMDOZJKZFVFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4OS3/c1-13-3-5-14(6-4-13)15-11-25-17(19-15)20-16(23)12-26-18(24)22-9-7-21(2)8-10-22/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,23)/p+1.
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 407.61 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9457635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).