N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

C19H27N3O2S2 — CID 17376319

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C19H27N3O2S2/c1-14-2-6-17(7-3-14)26(23,24)22-10-8-21(9-11-22)19(25)20-18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3,(H,20,25)
InChIKeyITBGNBGLQWUHMG-UHFFFAOYSA-N
MW393.58 g/mol
LogP2.36
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide

N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 17376319) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID17376319
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C19H27N3O2S2/c1-14-2-6-17(7-3-14)26(23,24)22-10-8-21(9-11-22)19(25)20-18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3,(H,20,25)
InChIKeyITBGNBGLQWUHMG-UHFFFAOYSA-N
XLogP2.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.36
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

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
(3S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765426
(3R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765425
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
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 11905594
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745015
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide (CID 17376319) is N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC4CCC3C4)CC2)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ITBGNBGLQWUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-14-2-6-17(7-3-14)26(23,24)22-10-8-21(9-11-22)19(25)20-18-13-15-4-5-16(18)12-15/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3,(H,20,25).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 393.58 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17376319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).