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

C19H25N3OS — CID 18557202

IUPAC4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C19H25N3OS/c23-18(15-4-2-1-3-5-15)21-8-10-22(11-9-21)19(24)20-17-13-14-6-7-16(17)12-14/h1-5,14,16-17H,6-13H2,(H,20,24)/t14-,16-,17+/m1/s1
InChIKeyHKKCRBAOVRWJPP-OIISXLGYSA-N
MW343.50 g/mol
LogP2.51
Rot. Bonds2

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

4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (PubChem CID 18557202) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
PubChem CID18557202
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESO=C(c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C19H25N3OS/c23-18(15-4-2-1-3-5-15)21-8-10-22(11-9-21)19(24)20-17-13-14-6-7-16(17)12-14/h1-5,14,16-17H,6-13H2,(H,20,24)/t14-,16-,17+/m1/s1
InChIKeyHKKCRBAOVRWJPP-OIISXLGYSA-N
XLogP2.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
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]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
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-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (CID 18557202) is 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is O=C(c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The InChIKey is HKKCRBAOVRWJPP-OIISXLGYSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-18(15-4-2-1-3-5-15)21-8-10-22(11-9-21)19(24)20-17-13-14-6-7-16(17)12-14/h1-5,14,16-17H,6-13H2,(H,20,24)/t14-,16-,17+/m1/s1.
What are the key properties of 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide has a molecular weight of 343.50 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is sourced from PubChem (CID 18557202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).