[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate

C14H19N5OS — CID 143338690

IUPAC[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SCC(=O)N1CCC[C@H]1C)N(/N=N/[H])c1ccccc1
InChIInChI=1S/C14H19N5OS/c1-11-6-5-9-18(11)13(20)10-21-14(15)19(17-16)12-7-3-2-4-8-12/h2-4,7-8,11,15-16H,5-6,9-10H2,1H3/b15-14-,17-16+/t11-/m1/s1
InChIKeyAUNFFMSKHGZDIL-CYEXRSQUSA-N
MW305.41 g/mol
LogP3.12
Rot. Bonds4

About [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate

[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate (PubChem CID 143338690) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate
PubChem CID143338690
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SCC(=O)N1CCC[C@H]1C)N(/N=N/[H])c1ccccc1
InChIInChI=1S/C14H19N5OS/c1-11-6-5-9-18(11)13(20)10-21-14(15)19(17-16)12-7-3-2-4-8-12/h2-4,7-8,11,15-16H,5-6,9-10H2,1H3/b15-14-,17-16+/t11-/m1/s1
InChIKeyAUNFFMSKHGZDIL-CYEXRSQUSA-N
XLogP3.12
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate?
The IUPAC name of [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate (CID 143338690) is [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate.
What is the SMILES notation for [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate?
The canonical SMILES for [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate is [H]/N=C(\SCC(=O)N1CCC[C@H]1C)N(/N=N/[H])c1ccccc1.
What is the InChIKey of [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate?
The InChIKey is AUNFFMSKHGZDIL-CYEXRSQUSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-11-6-5-9-18(11)13(20)10-21-14(15)19(17-16)12-7-3-2-4-8-12/h2-4,7-8,11,15-16H,5-6,9-10H2,1H3/b15-14-,17-16+/t11-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate?
[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate has a molecular weight of 305.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl] N-diazenyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 143338690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).