[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

C16H19ClN2O3S2 — CID 8660248

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(COC(=O)CSC(=S)N1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3S2/c17-13-5-3-12(4-6-13)9-18-14(20)10-22-15(21)11-24-16(23)19-7-1-2-8-19/h3-6H,1-2,7-11H2,(H,18,20)
InChIKeyYESXVPRAHXFRQZ-UHFFFAOYSA-N
MW386.93 g/mol
LogP2.61
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (PubChem CID 8660248) has the molecular formula C16H19ClN2O3S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
PubChem CID8660248
Molecular FormulaC16H19ClN2O3S2
Molecular Weight386.93 g/mol
Exact Mass386.05
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
SMILESO=C(COC(=O)CSC(=S)N1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O3S2/c17-13-5-3-12(4-6-13)9-18-14(20)10-22-15(21)11-24-16(23)19-7-1-2-8-19/h3-6H,1-2,7-11H2,(H,18,20)
InChIKeyYESXVPRAHXFRQZ-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722172
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694567
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
2-(4-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544780
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
(2-oxo-2-piperidin-1-ylethyl) 2-(4-chlorophenyl)acetate
CID 23738201

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate (CID 8660248) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is O=C(COC(=O)CSC(=S)N1CCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
The InChIKey is YESXVPRAHXFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S2/c17-13-5-3-12(4-6-13)9-18-14(20)10-22-15(21)11-24-16(23)19-7-1-2-8-19/h3-6H,1-2,7-11H2,(H,18,20).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate has a molecular weight of 386.93 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 8660248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).