1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide

C14H28N4S2 — CID 2731763

IUPAC1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide
SMILESCC(C)(C)NC(=S)N1CCN(C(=S)NC(C)(C)C)CC1
InChIInChI=1S/C14H28N4S2/c1-13(2,3)15-11(19)17-7-9-18(10-8-17)12(20)16-14(4,5)6/h7-10H2,1-6H3,(H,15,19)(H,16,20)
InChIKeyFVFFCYVWBHMBLN-UHFFFAOYSA-N
MW316.54 g/mol
LogP1.95
Rot. Bonds

About 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide

1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide (PubChem CID 2731763) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide
PubChem CID2731763
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide
SMILESCC(C)(C)NC(=S)N1CCN(C(=S)NC(C)(C)C)CC1
InChIInChI=1S/C14H28N4S2/c1-13(2,3)15-11(19)17-7-9-18(10-8-17)12(20)16-14(4,5)6/h7-10H2,1-6H3,(H,15,19)(H,16,20)
InChIKeyFVFFCYVWBHMBLN-UHFFFAOYSA-N
XLogP1.95
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide (CID 2731763) is 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide is CC(C)(C)NC(=S)N1CCN(C(=S)NC(C)(C)C)CC1.
What is the InChIKey of 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide?
The InChIKey is FVFFCYVWBHMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-13(2,3)15-11(19)17-7-9-18(10-8-17)12(20)16-14(4,5)6/h7-10H2,1-6H3,(H,15,19)(H,16,20).
What are the key properties of 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide?
1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide has a molecular weight of 316.54 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide is sourced from PubChem (CID 2731763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).