1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide

C20H38N6O2S2 — CID 2731762

IUPAC1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCN(C(=S)NCCCN2CCOCC2)CC1
InChIInChI=1S/C20H38N6O2S2/c29-19(21-3-1-5-23-11-15-27-16-12-23)25-7-9-26(10-8-25)20(30)22-4-2-6-24-13-17-28-18-14-24/h1-18H2,(H,21,29)(H,22,30)
InChIKeyRHIYPQJTSZCRJZ-UHFFFAOYSA-N
MW458.70 g/mol
LogP-0.20
Rot. Bonds8

About 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide

1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide (PubChem CID 2731762) has the molecular formula C20H38N6O2S2 and a molecular weight of 458.70 g/mol. Its IUPAC name is 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide
PubChem CID2731762
Molecular FormulaC20H38N6O2S2
Molecular Weight458.70 g/mol
Exact Mass458.25
IUPAC Name1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCN(C(=S)NCCCN2CCOCC2)CC1
InChIInChI=1S/C20H38N6O2S2/c29-19(21-3-1-5-23-11-15-27-16-12-23)25-7-9-26(10-8-25)20(30)22-4-2-6-24-13-17-28-18-14-24/h1-18H2,(H,21,29)(H,22,30)
InChIKeyRHIYPQJTSZCRJZ-UHFFFAOYSA-N
XLogP-0.20
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 5-0.20
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 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide (CID 2731762) is 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide is S=C(NCCCN1CCOCC1)N1CCN(C(=S)NCCCN2CCOCC2)CC1.
What is the InChIKey of 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide?
The InChIKey is RHIYPQJTSZCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2S2/c29-19(21-3-1-5-23-11-15-27-16-12-23)25-7-9-26(10-8-25)20(30)22-4-2-6-24-13-17-28-18-14-24/h1-18H2,(H,21,29)(H,22,30).
What are the key properties of 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide?
1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide has a molecular weight of 458.70 g/mol, XLogP of -0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-morpholin-4-ylpropyl)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 2731762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).