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

C20H28N4S2 — CID 98082853

IUPAC1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
SMILESS=C(N[C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)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)/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyMKEZAFBVCFNWSB-UGDFAFBOSA-N
MW388.61 g/mol
LogP2.28
Rot. Bonds2

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

1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide (PubChem CID 98082853) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
PubChem CID98082853
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
SMILESS=C(N[C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)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)/t13-,14-,15-,16-,17-,18+/m0/s1
InChIKeyMKEZAFBVCFNWSB-UGDFAFBOSA-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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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enyl)-4-[3-[1-(2-bicyclo[2.2.1]hept-5-enylcarbamothioyl)piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 2803429
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-[[2-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)cyclopentyl]methyl]thiourea
CID 2803241
1-N,4-N-bis(2-bicyclo[2.2.1]hept-5-enyl)piperazine-1,4-dicarbothioamide
CID 2804124
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
CID 4233369
N-(2-bicyclo[2.2.1]hept-5-enyl)-4-methylpiperidine-1-carbothioamide
CID 134103650
1-N,4-N-bis[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
CID 98082852
1-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
CID 98082854
1-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide
CID 98082855
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 98083116
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 98083118
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 98083119
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 98083121

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide (CID 98082853) is 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide is S=C(N[C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(C(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide?
The InChIKey is MKEZAFBVCFNWSB-UGDFAFBOSA-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)/t13-,14-,15-,16-,17-,18+/m0/s1.
What are the key properties of 1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide?
1-N-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-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-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 98082853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).