[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H27N3O3S2 — CID 8580905

IUPAC[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C19H27N3O3S2/c1-3-10-22(18(24)14-27-19(26)21-11-6-7-12-21)13-17(23)20-15-8-4-5-9-16(15)25-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,23)
InChIKeyUEQIBSMEEYAQMJ-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.99
Rot. Bonds8

About [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8580905) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8580905
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C19H27N3O3S2/c1-3-10-22(18(24)14-27-19(26)21-11-6-7-12-21)13-17(23)20-15-8-4-5-9-16(15)25-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,23)
InChIKeyUEQIBSMEEYAQMJ-UHFFFAOYSA-N
XLogP2.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylacetamide
CID 119267704
2-[(2-benzylsulfanylacetyl)-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8620896
4-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylbutanamide
CID 119267716
2-(3,6-dihydro-2H-pyridin-1-yl)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylacetamide
CID 166204006
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
2-[[2-(2,4-dimethylphenyl)sulfanylacetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8786909
N-(2-methoxyphenyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]-propylamino]acetamide
CID 9200820
2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9199505
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9006277
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
3-[acetyl(propyl)amino]-N-(2-methoxyphenyl)propanamide
CID 113115042
N-[2-(2-methoxyanilino)-2-oxoethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)-N-propylacetamide
CID 25162663

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8580905) is [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CCCN(CC(=O)Nc1ccccc1OC)C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is UEQIBSMEEYAQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-3-10-22(18(24)14-27-19(26)21-11-6-7-12-21)13-17(23)20-15-8-4-5-9-16(15)25-2/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,23).
What are the key properties of [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 409.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8580905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).