2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

C13H18N2O3S2 — CID 103356140

IUPAC2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1(O)CCN(S(=O)(=O)Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C13H18N2O3S2/c1-13(16)6-7-15(9-13)20(17,18)8-10-4-2-3-5-11(10)12(14)19/h2-5,16H,6-9H2,1H3,(H2,14,19)
InChIKeyJRXQZGFQGDIRIB-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.61
Rot. Bonds4

About 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 103356140) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID103356140
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1(O)CCN(S(=O)(=O)Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C13H18N2O3S2/c1-13(16)6-7-15(9-13)20(17,18)8-10-4-2-3-5-11(10)12(14)19/h2-5,16H,6-9H2,1H3,(H2,14,19)
InChIKeyJRXQZGFQGDIRIB-UHFFFAOYSA-N
XLogP0.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.61
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

2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 114678614
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-2-methylbenzenecarbothioamide
CID 106920423
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
[2-[(4,4-dimethylpiperidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 62937783
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777581
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 65284525
2-[[methyl(2,2,2-trifluoroethyl)sulfamoyl]methyl]benzenecarbothioamide
CID 60890834
4-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzamide
CID 103871349

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 103356140) is 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is CC1(O)CCN(S(=O)(=O)Cc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is JRXQZGFQGDIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-13(16)6-7-15(9-13)20(17,18)8-10-4-2-3-5-11(10)12(14)19/h2-5,16H,6-9H2,1H3,(H2,14,19).
What are the key properties of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 103356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).