3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide

C15H20N2O2S2 — CID 115559932

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C15H20N2O2S2/c1-10-5-6-11(15(16)20)7-14(10)21(18,19)17-8-12-3-2-4-13(12)9-17/h5-7,12-13H,2-4,8-9H2,1H3,(H2,16,20)
InChIKeyGYDMHYCCWNYPAD-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.05
Rot. Bonds3

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide (PubChem CID 115559932) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
PubChem CID115559932
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C15H20N2O2S2/c1-10-5-6-11(15(16)20)7-14(10)21(18,19)17-8-12-3-2-4-13(12)9-17/h5-7,12-13H,2-4,8-9H2,1H3,(H2,16,20)
InChIKeyGYDMHYCCWNYPAD-UHFFFAOYSA-N
XLogP2.05
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.05
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

4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
4-chloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzenecarbothioamide
CID 104967504
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide
CID 90697951
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide (CID 115559932) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1S(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide?
The InChIKey is GYDMHYCCWNYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-5-6-11(15(16)20)7-14(10)21(18,19)17-8-12-3-2-4-13(12)9-17/h5-7,12-13H,2-4,8-9H2,1H3,(H2,16,20).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide has a molecular weight of 324.47 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 115559932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).