2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate

C13H27N3O2S2 — CID 101253656

IUPAC2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate
SMILESCC(C)CSC(=S)NN1CCN(CCOCCO)CC1
InChIInChI=1S/C13H27N3O2S2/c1-12(2)11-20-13(19)14-16-5-3-15(4-6-16)7-9-18-10-8-17/h12,17H,3-11H2,1-2H3,(H,14,19)
InChIKeyPQFRMZDTUWKNBQ-UHFFFAOYSA-N
MW321.51 g/mol
LogP0.79
Rot. Bonds8

About 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate

2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate (PubChem CID 101253656) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate
PubChem CID101253656
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate
SMILESCC(C)CSC(=S)NN1CCN(CCOCCO)CC1
InChIInChI=1S/C13H27N3O2S2/c1-12(2)11-20-13(19)14-16-5-3-15(4-6-16)7-9-18-10-8-17/h12,17H,3-11H2,1-2H3,(H,14,19)
InChIKeyPQFRMZDTUWKNBQ-UHFFFAOYSA-N
XLogP0.79
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate?
The IUPAC name of 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate (CID 101253656) is 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate.
What is the SMILES notation for 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate?
The canonical SMILES for 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate is CC(C)CSC(=S)NN1CCN(CCOCCO)CC1.
What is the InChIKey of 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate?
The InChIKey is PQFRMZDTUWKNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-12(2)11-20-13(19)14-16-5-3-15(4-6-16)7-9-18-10-8-17/h12,17H,3-11H2,1-2H3,(H,14,19).
What are the key properties of 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate?
2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate has a molecular weight of 321.51 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]carbamodithioate is sourced from PubChem (CID 101253656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).