[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C19H21N3O3S2 — CID 8694578

IUPAC[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C19H21N3O3S2/c23-17(13-27-19(26)22-9-3-4-10-22)21-16-8-2-1-7-15(16)18(24)20-12-14-6-5-11-25-14/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,20,24)(H,21,23)
InChIKeyNVTIRPGXVMUUEC-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.26
Rot. Bonds6

About [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8694578) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8694578
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C19H21N3O3S2/c23-17(13-27-19(26)22-9-3-4-10-22)21-16-8-2-1-7-15(16)18(24)20-12-14-6-5-11-25-14/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,20,24)(H,21,23)
InChIKeyNVTIRPGXVMUUEC-UHFFFAOYSA-N
XLogP3.26
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.26
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-[(2-bromoacetyl)amino]-N-(furan-2-ylmethyl)benzamide
CID 112547104
N,N'-bis[2-(furan-2-ylmethylcarbamoyl)phenyl]hexanediamide
CID 4938791
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9458143
N-(furan-2-ylmethyl)-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzamide
CID 34651174
N-(furan-2-ylmethyl)-2-[[2-[[2-(methylamino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 8772778
2-(3-cyclopentylpropanoylamino)-N-(furan-2-ylmethyl)benzamide
CID 16576953
2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 26551359
2-[[2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 24507507
ethyl 1-[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8773092
N-(furan-2-ylmethyl)-2-(heptanoylamino)benzamide
CID 36859009
2-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 112796590
1-(4-fluorobenzoyl)-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 34650298

Frequently Asked Questions

What is the IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8694578) is [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is NVTIRPGXVMUUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c23-17(13-27-19(26)22-9-3-4-10-22)21-16-8-2-1-7-15(16)18(24)20-12-14-6-5-11-25-14/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,20,24)(H,21,23).
What are the key properties of [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 403.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8694578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).