[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C14H15N3OS2 — CID 7915899

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESN#Cc1cccc(NC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H15N3OS2/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14(19)17-6-1-2-7-17/h3-5,8H,1-2,6-7,10H2,(H,16,18)
InChIKeyUQPTUDDFQDVADD-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.61
Rot. Bonds3

About [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7915899) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7915899
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESN#Cc1cccc(NC(=O)CSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H15N3OS2/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14(19)17-6-1-2-7-17/h3-5,8H,1-2,6-7,10H2,(H,16,18)
InChIKeyUQPTUDDFQDVADD-UHFFFAOYSA-N
XLogP2.61
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
N-(3-cyanophenyl)-2-(cyclopentylmethylsulfanyl)acetamide
CID 63119187
N-(3-cyanophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952404
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
N-(3-cyanophenyl)-2-[3-methyl-2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 47063880
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
N-(3-cyanophenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110864817
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265356
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7915899) is [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is N#Cc1cccc(NC(=O)CSC(=S)N2CCCC2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is UQPTUDDFQDVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c15-9-11-4-3-5-12(8-11)16-13(18)10-20-14(19)17-6-1-2-7-17/h3-5,8H,1-2,6-7,10H2,(H,16,18).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 305.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7915899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).