2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide

C14H20N2OS2 — CID 114797700

IUPAC2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CCC(CCO)C2)c1C(N)=S
InChIInChI=1S/C14H20N2OS2/c1-19-12-4-2-3-11(13(12)14(15)18)16-7-5-10(9-16)6-8-17/h2-4,10,17H,5-9H2,1H3,(H2,15,18)
InChIKeyOFVGHOZMSYEQRD-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.25
Rot. Bonds5

About 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 114797700) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
PubChem CID114797700
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N2CCC(CCO)C2)c1C(N)=S
InChIInChI=1S/C14H20N2OS2/c1-19-12-4-2-3-11(13(12)14(15)18)16-7-5-10(9-16)6-8-17/h2-4,10,17H,5-9H2,1H3,(H2,15,18)
InChIKeyOFVGHOZMSYEQRD-UHFFFAOYSA-N
XLogP2.25
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.25
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-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 102932907
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-6-methylsulfanylbenzenecarbothioamide
CID 114776969
2-[1-(2-propan-2-ylphenyl)pyrrolidin-3-yl]ethanol
CID 117028454
2-ethylsulfanyl-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 106586947
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 114798182
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-ol
CID 114798372
2-(4-hydroxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarboximidamide
CID 114678809
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 106587102

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide (CID 114797700) is 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(N2CCC(CCO)C2)c1C(N)=S.
What is the InChIKey of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is OFVGHOZMSYEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-19-12-4-2-3-11(13(12)14(15)18)16-7-5-10(9-16)6-8-17/h2-4,10,17H,5-9H2,1H3,(H2,15,18).
What are the key properties of 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide?
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 296.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 114797700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).