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

C17H25N4S+ — CID 11919112

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESS=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H24N4S/c22-17(19-15-12-13-4-5-14(15)11-13)21-9-7-20(8-10-21)16-3-1-2-6-18-16/h1-3,6,13-15H,4-5,7-12H2,(H,19,22)/p+1/t13-,14+,15+/m0/s1
InChIKeyHZWFPODKYUZSGH-RRFJBIMHSA-O
MW317.48 g/mol
LogP1.69
Rot. Bonds2

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

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (PubChem CID 11919112) has the molecular formula C17H25N4S+ and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
PubChem CID11919112
Molecular FormulaC17H25N4S+
Molecular Weight317.48 g/mol
Exact Mass317.18
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESS=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H24N4S/c22-17(19-15-12-13-4-5-14(15)11-13)21-9-7-20(8-10-21)16-3-1-2-6-18-16/h1-3,6,13-15H,4-5,7-12H2,(H,19,22)/p+1/t13-,14+,15+/m0/s1
InChIKeyHZWFPODKYUZSGH-RRFJBIMHSA-O
XLogP1.69
TPSA32.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.69
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 98300935
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11919175
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
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
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
CID 48843294
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (CID 11919112) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is S=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The InChIKey is HZWFPODKYUZSGH-RRFJBIMHSA-O. The full InChI is InChI=1S/C17H24N4S/c22-17(19-15-12-13-4-5-14(15)11-13)21-9-7-20(8-10-21)16-3-1-2-6-18-16/h1-3,6,13-15H,4-5,7-12H2,(H,19,22)/p+1/t13-,14+,15+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide has a molecular weight of 317.48 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 11919112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).