4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

C18H27N3O3S2 — CID 8745945

IUPAC4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C18H27N3O3S2/c1-14-5-6-17(12-15(14)2)26(22,23)21-9-7-20(8-10-21)18(25)19-13-16-4-3-11-24-16/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,19,25)/t16-/m1/s1
InChIKeyLZMQHOZPDJJOCR-MRXNPFEDSA-N
MW397.57 g/mol
LogP1.66
Rot. Bonds4

About 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 8745945) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID8745945
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C18H27N3O3S2/c1-14-5-6-17(12-15(14)2)26(22,23)21-9-7-20(8-10-21)18(25)19-13-16-4-3-11-24-16/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,19,25)/t16-/m1/s1
InChIKeyLZMQHOZPDJJOCR-MRXNPFEDSA-N
XLogP1.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.66
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-(4-ethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 7364409
4-(4-nitrophenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 1247634
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 26008321
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 8745945) is 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is LZMQHOZPDJJOCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-14-5-6-17(12-15(14)2)26(22,23)21-9-7-20(8-10-21)18(25)19-13-16-4-3-11-24-16/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H,19,25)/t16-/m1/s1.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 397.57 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).