4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide

C20H28N3O2S+ — CID 11917842

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/p+1/t14-,16+,17-/m0/s1
InChIKeyDSTYRSYHTVOIEM-UAGQMJEPSA-O
MW374.53 g/mol
LogP1.18
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide (PubChem CID 11917842) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
PubChem CID11917842
Molecular FormulaC20H28N3O2S+
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
SMILESS=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/p+1/t14-,16+,17-/m0/s1
InChIKeyDSTYRSYHTVOIEM-UAGQMJEPSA-O
XLogP1.18
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18556869
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazin-4-ium-1-carbothioamide
CID 4742430
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide (CID 11917842) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide is S=C(N[C@H]1C[C@H]2CC[C@@H]1C2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is DSTYRSYHTVOIEM-UAGQMJEPSA-O. The full InChI is InChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/p+1/t14-,16+,17-/m0/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 374.53 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 11917842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).