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

C13H23N3O2S2 — CID 7606382

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)CCNC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H23N3O2S2/c1-10(2)5-6-14-12(18)15-11(17)9-20-13(19)16-7-3-4-8-16/h10H,3-9H2,1-2H3,(H2,14,15,17,18)
InChIKeyOSIDEWODXDGHRS-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.97
Rot. Bonds5

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

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606382) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606382
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)CCNC(=O)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H23N3O2S2/c1-10(2)5-6-14-12(18)15-11(17)9-20-13(19)16-7-3-4-8-16/h10H,3-9H2,1-2H3,(H2,14,15,17,18)
InChIKeyOSIDEWODXDGHRS-UHFFFAOYSA-N
XLogP1.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606382) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(C)CCNC(=O)NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is OSIDEWODXDGHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-10(2)5-6-14-12(18)15-11(17)9-20-13(19)16-7-3-4-8-16/h10H,3-9H2,1-2H3,(H2,14,15,17,18).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 317.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).