3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide

C15H22N2O2S2 — CID 106998508

IUPAC3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C15H22N2O2S2/c1-10(2)13-6-7-17(9-13)21(18,19)14-5-4-12(15(16)20)8-11(14)3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H2,16,20)
InChIKeyDMODVMQHOBNQPJ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.30
Rot. Bonds4

About 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide

3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 106998508) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID106998508
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C(C)C)C1
InChIInChI=1S/C15H22N2O2S2/c1-10(2)13-6-7-17(9-13)21(18,19)14-5-4-12(15(16)20)8-11(14)3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H2,16,20)
InChIKeyDMODVMQHOBNQPJ-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.30
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-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
CID 115559932
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide (CID 106998508) is 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCC(C(C)C)C1.
What is the InChIKey of 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is DMODVMQHOBNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-10(2)13-6-7-17(9-13)21(18,19)14-5-4-12(15(16)20)8-11(14)3/h4-5,8,10,13H,6-7,9H2,1-3H3,(H2,16,20).
What are the key properties of 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide?
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 106998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).