1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide

C12H20N4S2 — CID 2788477

IUPAC1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
SMILESC=CCNC(=S)N1CCN(C(=S)NCC=C)CC1
InChIInChI=1S/C12H20N4S2/c1-3-5-13-11(17)15-7-9-16(10-8-15)12(18)14-6-4-2/h3-4H,1-2,5-10H2,(H,13,17)(H,14,18)
InChIKeyRRETVDAXCHDWHK-UHFFFAOYSA-N
MW284.45 g/mol
LogP0.73
Rot. Bonds4

About 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide

1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide (PubChem CID 2788477) has the molecular formula C12H20N4S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
PubChem CID2788477
Molecular FormulaC12H20N4S2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
SMILESC=CCNC(=S)N1CCN(C(=S)NCC=C)CC1
InChIInChI=1S/C12H20N4S2/c1-3-5-13-11(17)15-7-9-16(10-8-15)12(18)14-6-4-2/h3-4H,1-2,5-10H2,(H,13,17)(H,14,18)
InChIKeyRRETVDAXCHDWHK-UHFFFAOYSA-N
XLogP0.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide (CID 2788477) is 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide is C=CCNC(=S)N1CCN(C(=S)NCC=C)CC1.
What is the InChIKey of 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The InChIKey is RRETVDAXCHDWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S2/c1-3-5-13-11(17)15-7-9-16(10-8-15)12(18)14-6-4-2/h3-4H,1-2,5-10H2,(H,13,17)(H,14,18).
What are the key properties of 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide has a molecular weight of 284.45 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 2788477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).