4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

C13H18N2O2S2 — CID 61224659

IUPAC4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2O2S2/c1-10-6-7-15(8-10)19(16,17)9-11-2-4-12(5-3-11)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18)
InChIKeyRYFZDBGXWZUGFS-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.49
Rot. Bonds4

About 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide

4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 61224659) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID61224659
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C13H18N2O2S2/c1-10-6-7-15(8-10)19(16,17)9-11-2-4-12(5-3-11)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18)
InChIKeyRYFZDBGXWZUGFS-UHFFFAOYSA-N
XLogP1.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 64693625
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
[4-[(4-methylazepan-1-yl)sulfonylmethyl]phenyl]methanamine
CID 63623208
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
3-[(4-methoxypiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61000254
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
4-[[[(3R)-3-methylpyrrolidin-1-yl]sulfonylamino]methyl]benzoic acid
CID 129466996
4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383
2-[(4-hydroxy-3-methylpiperidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 114678614

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 61224659) is 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is CC1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is RYFZDBGXWZUGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-10-6-7-15(8-10)19(16,17)9-11-2-4-12(5-3-11)13(14)18/h2-5,10H,6-9H2,1H3,(H2,14,18).
What are the key properties of 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide?
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 298.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61224659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).