4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

C18H27N3O3S2 — CID 7364409

IUPAC4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-2-15-5-7-17(8-6-15)26(22,23)21-11-9-20(10-12-21)18(25)19-14-16-4-3-13-24-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,25)/t16-/m1/s1
InChIKeyOMZVZRNEPYIUIQ-MRXNPFEDSA-N
MW397.57 g/mol
LogP1.61
Rot. Bonds5

About 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 7364409) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID7364409
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1
InChIInChI=1S/C18H27N3O3S2/c1-2-15-5-7-17(8-6-15)26(22,23)21-11-9-20(10-12-21)18(25)19-14-16-4-3-13-24-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,25)/t16-/m1/s1
InChIKeyOMZVZRNEPYIUIQ-MRXNPFEDSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 1247634
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8819159
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(4-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 7445179

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 7364409) is 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is CCc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is OMZVZRNEPYIUIQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-2-15-5-7-17(8-6-15)26(22,23)21-11-9-20(10-12-21)18(25)19-14-16-4-3-13-24-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,25)/t16-/m1/s1.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 397.57 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 7364409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).