1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide

C20H28N4S2 — CID 2804124

IUPAC1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCN(C(=S)NC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H28N4S2/c25-19(21-17-11-13-1-3-15(17)9-13)23-5-7-24(8-6-23)20(26)22-18-12-14-2-4-16(18)10-14/h1-4,13-18H,5-12H2,(H,21,25)(H,22,26)
InChIKeyMKEZAFBVCFNWSB-UHFFFAOYSA-N
MW388.61 g/mol
LogP2.28
Rot. Bonds2

About 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide

1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide (PubChem CID 2804124) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide
PubChem CID2804124
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCN(C(=S)NC2CC3C=CC2C3)CC1
InChIInChI=1S/C20H28N4S2/c25-19(21-17-11-13-1-3-15(17)9-13)23-5-7-24(8-6-23)20(26)22-18-12-14-2-4-16(18)10-14/h1-4,13-18H,5-12H2,(H,21,25)(H,22,26)
InChIKeyMKEZAFBVCFNWSB-UHFFFAOYSA-N
XLogP2.28
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 52.28
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(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide (CID 2804124) is 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide is S=C(NC1CC2C=CC1C2)N1CCN(C(=S)NC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide?
The InChIKey is MKEZAFBVCFNWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S2/c25-19(21-17-11-13-1-3-15(17)9-13)23-5-7-24(8-6-23)20(26)22-18-12-14-2-4-16(18)10-14/h1-4,13-18H,5-12H2,(H,21,25)(H,22,26).
What are the key properties of 1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide?
1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide has a molecular weight of 388.61 g/mol, XLogP of 2.28, 2 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(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 2804124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).