2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide

C14H20N2OS2 — CID 103356193

IUPAC2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCSc1cccc(N2CCC(C)(O)C2)c1C(N)=S
InChIInChI=1S/C14H20N2OS2/c1-3-19-11-6-4-5-10(12(11)13(15)18)16-8-7-14(2,17)9-16/h4-6,17H,3,7-9H2,1-2H3,(H2,15,18)
InChIKeyABDVJVNPFKLFMP-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.39
Rot. Bonds4

About 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide

2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 103356193) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID103356193
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCSc1cccc(N2CCC(C)(O)C2)c1C(N)=S
InChIInChI=1S/C14H20N2OS2/c1-3-19-11-6-4-5-10(12(11)13(15)18)16-8-7-14(2,17)9-16/h4-6,17H,3,7-9H2,1-2H3,(H2,15,18)
InChIKeyABDVJVNPFKLFMP-UHFFFAOYSA-N
XLogP2.39
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 103356193) is 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide is CCSc1cccc(N2CCC(C)(O)C2)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is ABDVJVNPFKLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-3-19-11-6-4-5-10(12(11)13(15)18)16-8-7-14(2,17)9-16/h4-6,17H,3,7-9H2,1-2H3,(H2,15,18).
What are the key properties of 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide?
2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 296.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103356193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).