4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

C19H27N3S — CID 11936690

IUPAC4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N3S/c23-19(20-18-13-16-6-7-17(18)12-16)22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,20,23)/t16-,17+,18-/m0/s1
InChIKeyOLJIXRUQZWVEGB-KSZLIROESA-N
MW329.51 g/mol
LogP2.87
Rot. Bonds3

About 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (PubChem CID 11936690) has the molecular formula C19H27N3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
PubChem CID11936690
Molecular FormulaC19H27N3S
Molecular Weight329.51 g/mol
Exact Mass329.19
IUPAC Name4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H27N3S/c23-19(20-18-13-16-6-7-17(18)12-16)22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,20,23)/t16-,17+,18-/m0/s1
InChIKeyOLJIXRUQZWVEGB-KSZLIROESA-N
XLogP2.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
2-(4-benzylpiperazin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 21383089
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18556869
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2474654
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11919175

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (CID 11936690) is 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is S=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The InChIKey is OLJIXRUQZWVEGB-KSZLIROESA-N. The full InChI is InChI=1S/C19H27N3S/c23-19(20-18-13-16-6-7-17(18)12-16)22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,20,23)/t16-,17+,18-/m0/s1.
What are the key properties of 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide has a molecular weight of 329.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is sourced from PubChem (CID 11936690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).