4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide

C11H22N3OS+ — CID 7276428

IUPAC4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C11H21N3OS/c1-13-4-6-14(7-5-13)11(16)12-9-10-3-2-8-15-10/h10H,2-9H2,1H3,(H,12,16)/p+1/t10-/m0/s1
InChIKeyVASOISAJWOEJGF-JTQLQIEISA-O
MW244.38 g/mol
LogP-1.13
Rot. Bonds2

About 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide

4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7276428) has the molecular formula C11H22N3OS+ and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
PubChem CID7276428
Molecular FormulaC11H22N3OS+
Molecular Weight244.38 g/mol
Exact Mass244.15
IUPAC Name4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C11H21N3OS/c1-13-4-6-14(7-5-13)11(16)12-9-10-3-2-8-15-10/h10H,2-9H2,1H3,(H,12,16)/p+1/t10-/m0/s1
InChIKeyVASOISAJWOEJGF-JTQLQIEISA-O
XLogP-1.13
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
(2R,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
CID 6546976
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9218376
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide (CID 7276428) is 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide is C[NH+]1CCN(C(=S)NC[C@@H]2CCCO2)CC1.
What is the InChIKey of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is VASOISAJWOEJGF-JTQLQIEISA-O. The full InChI is InChI=1S/C11H21N3OS/c1-13-4-6-14(7-5-13)11(16)12-9-10-3-2-8-15-10/h10H,2-9H2,1H3,(H,12,16)/p+1/t10-/m0/s1.
What are the key properties of 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide?
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 244.38 g/mol, XLogP of -1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7276428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).