ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate

C15H25N3O2S — CID 11919231

IUPACethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C15H25N3O2S/c1-2-20-15(19)18-7-5-17(6-8-18)14(21)16-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,16,21)/t11-,12+,13+/m0/s1
InChIKeyODIYRIJZPRHYRT-YNEHKIRRSA-N
MW311.45 g/mol
LogP1.82
Rot. Bonds2

About ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 11919231) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID11919231
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nameethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C15H25N3O2S/c1-2-20-15(19)18-7-5-17(6-8-18)14(21)16-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,16,21)/t11-,12+,13+/m0/s1
InChIKeyODIYRIJZPRHYRT-YNEHKIRRSA-N
XLogP1.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide
CID 71893772
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 60675403
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
ethyl 2-[(2-bicyclo[2.2.1]heptanylamino)methyl]prop-2-enoate
CID 103254729
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 67074263
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]thiourea
CID 98786354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate (CID 11919231) is ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is ODIYRIJZPRHYRT-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-20-15(19)18-7-5-17(6-8-18)14(21)16-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,16,21)/t11-,12+,13+/m0/s1.
What are the key properties of ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 11919231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).