4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide

C14H18N2O2S — CID 103356132

IUPAC4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCC1(O)CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-14(18)6-7-16(9-14)12(17)8-10-2-4-11(5-3-10)13(15)19/h2-5,18H,6-9H2,1H3,(H2,15,19)
InChIKeyQXYLZANDVNAHJI-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.85
Rot. Bonds3

About 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 103356132) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID103356132
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCC1(O)CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-14(18)6-7-16(9-14)12(17)8-10-2-4-11(5-3-10)13(15)19/h2-5,18H,6-9H2,1H3,(H2,15,19)
InChIKeyQXYLZANDVNAHJI-UHFFFAOYSA-N
XLogP0.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 107404602
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 103730598
4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 66083827
4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
CID 63611846
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
N-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 80702262
2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727317
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63619801

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide (CID 103356132) is 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide is CC1(O)CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is QXYLZANDVNAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(18)6-7-16(9-14)12(17)8-10-2-4-11(5-3-10)13(15)19/h2-5,18H,6-9H2,1H3,(H2,15,19).
What are the key properties of 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 278.38 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 103356132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).