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

C13H22N4S2 — CID 20788463

IUPAC2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
SMILESC=CCNC(=S)N1CCN(C(=S)NCC=C)C(C)C1
InChIInChI=1S/C13H22N4S2/c1-4-6-14-12(18)16-8-9-17(11(3)10-16)13(19)15-7-5-2/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,15,19)
InChIKeyWHLAFYAEFKUCFI-UHFFFAOYSA-N
MW298.48 g/mol
LogP1.11
Rot. Bonds4

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

2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide (PubChem CID 20788463) has the molecular formula C13H22N4S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
PubChem CID20788463
Molecular FormulaC13H22N4S2
Molecular Weight298.48 g/mol
Exact Mass298.13
IUPAC Name2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
SMILESC=CCNC(=S)N1CCN(C(=S)NCC=C)C(C)C1
InChIInChI=1S/C13H22N4S2/c1-4-6-14-12(18)16-8-9-17(11(3)10-16)13(19)15-7-5-2/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,15,19)
InChIKeyWHLAFYAEFKUCFI-UHFFFAOYSA-N
XLogP1.11
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 51.11
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 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The IUPAC name of 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide (CID 20788463) is 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide is C=CCNC(=S)N1CCN(C(=S)NCC=C)C(C)C1.
What is the InChIKey of 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
The InChIKey is WHLAFYAEFKUCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S2/c1-4-6-14-12(18)16-8-9-17(11(3)10-16)13(19)15-7-5-2/h4-5,11H,1-2,6-10H2,3H3,(H,14,18)(H,15,19).
What are the key properties of 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide?
2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide has a molecular weight of 298.48 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 20788463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).