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

C16H23N5S — CID 2468677

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2CC[C@H]1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22)/t12-,13+,14+/m1/s1
InChIKeyFSRZQVBKGFMZNG-RDBSUJKOSA-N
MW317.46 g/mol
LogP1.66
Rot. Bonds2

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

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 2468677) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID2468677
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2CC[C@H]1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22)/t12-,13+,14+/m1/s1
InChIKeyFSRZQVBKGFMZNG-RDBSUJKOSA-N
XLogP1.66
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 98300935
N-[(1R,2S)-2-methylcyclohexyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 8669591
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 51111006
N-methyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 4550409
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11919175
N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2375700
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119557

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 2468677) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is S=C(N[C@H]1C[C@@H]2CC[C@H]1C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is FSRZQVBKGFMZNG-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22)/t12-,13+,14+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 317.46 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2468677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).