N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide

C16H24N3O2S2+ — CID 9284163

IUPACN-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(C(=S)NCc3ccccc3)CC2)C1
InChIInChI=1S/C16H23N3O2S2/c20-23(21)11-6-15(13-23)18-7-9-19(10-8-18)16(22)17-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,17,22)/p+1/t15-/m0/s1
InChIKeySQDDOJHPVZLUJZ-HNNXBMFYSA-O
MW354.52 g/mol
LogP-0.55
Rot. Bonds3

About N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide

N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide (PubChem CID 9284163) has the molecular formula C16H24N3O2S2+ and a molecular weight of 354.52 g/mol. Its IUPAC name is N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
PubChem CID9284163
Molecular FormulaC16H24N3O2S2+
Molecular Weight354.52 g/mol
Exact Mass354.13
IUPAC NameN-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(C(=S)NCc3ccccc3)CC2)C1
InChIInChI=1S/C16H23N3O2S2/c20-23(21)11-6-15(13-23)18-7-9-19(10-8-18)16(22)17-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,17,22)/p+1/t15-/m0/s1
InChIKeySQDDOJHPVZLUJZ-HNNXBMFYSA-O
XLogP-0.55
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 5-0.55
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

N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284197
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 9284168
[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 8530041
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818252
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
CID 10685638

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide (CID 9284163) is N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide is O=S1(=O)CC[C@H]([NH+]2CCN(C(=S)NCc3ccccc3)CC2)C1.
What is the InChIKey of N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
The InChIKey is SQDDOJHPVZLUJZ-HNNXBMFYSA-O. The full InChI is InChI=1S/C16H23N3O2S2/c20-23(21)11-6-15(13-23)18-7-9-19(10-8-18)16(22)17-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,17,22)/p+1/t15-/m0/s1.
What are the key properties of N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide?
N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9284163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).