N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide

C20H27N3O2S2 — CID 7041871

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C20H27N3O2S2/c24-27(25,13-8-16-4-2-1-3-5-16)23-11-9-22(10-12-23)20(26)21-19-15-17-6-7-18(19)14-17/h1-5,8,13,17-19H,6-7,9-12,14-15H2,(H,21,26)/b13-8+/t17-,18-,19+/m1/s1
InChIKeyWLWVYXWRSHEDAQ-SIWDMLEESA-N
MW405.59 g/mol
LogP2.67
Rot. Bonds4

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 7041871) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID7041871
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C20H27N3O2S2/c24-27(25,13-8-16-4-2-1-3-5-16)23-11-9-22(10-12-23)20(26)21-19-15-17-6-7-18(19)14-17/h1-5,8,13,17-19H,6-7,9-12,14-15H2,(H,21,26)/b13-8+/t17-,18-,19+/m1/s1
InChIKeyWLWVYXWRSHEDAQ-SIWDMLEESA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 52.67
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

2-bicyclo[2.2.1]heptanyl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51261956
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
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
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 50904952
N-cyclohexyl-4-(2-phenylethenylsulfonyl)piperazine-1-carboxamide
CID 75194953
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
CID 48843294
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,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide (CID 7041871) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide is O=S(=O)(/C=C/c1ccccc1)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is WLWVYXWRSHEDAQ-SIWDMLEESA-N. The full InChI is InChI=1S/C20H27N3O2S2/c24-27(25,13-8-16-4-2-1-3-5-16)23-11-9-22(10-12-23)20(26)21-19-15-17-6-7-18(19)14-17/h1-5,8,13,17-19H,6-7,9-12,14-15H2,(H,21,26)/b13-8+/t17-,18-,19+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 405.59 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 7041871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).