4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide

C13H18N2O3S2 — CID 106920423

IUPAC4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-7-10(3-4-11(9)12(14)19)20(17,18)15-6-5-13(2,16)8-15/h3-4,7,16H,5-6,8H2,1-2H3,(H2,14,19)
InChIKeyJPBMBSFQOOEQOX-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.77
Rot. Bonds3

About 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide

4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide (PubChem CID 106920423) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
PubChem CID106920423
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-7-10(3-4-11(9)12(14)19)20(17,18)15-6-5-13(2,16)8-15/h3-4,7,16H,5-6,8H2,1-2H3,(H2,14,19)
InChIKeyJPBMBSFQOOEQOX-UHFFFAOYSA-N
XLogP0.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103355073
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzamide
CID 103871349
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103770
4-(4-ethylpiperidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920091
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 103357681
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871391
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide (CID 106920423) is 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)N2CCC(C)(O)C2)ccc1C(N)=S.
What is the InChIKey of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
The InChIKey is JPBMBSFQOOEQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-7-10(3-4-11(9)12(14)19)20(17,18)15-6-5-13(2,16)8-15/h3-4,7,16H,5-6,8H2,1-2H3,(H2,14,19).
What are the key properties of 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide?
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).