methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate

C15H18N2O3S — CID 63590867

IUPACmethyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)12-3-2-8-17(12)13(18)9-10-4-6-11(7-5-10)14(16)21/h4-7,12H,2-3,8-9H2,1H3,(H2,16,21)
InChIKeyGJAUFOUEBNTVMJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.03
Rot. Bonds4

About methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 63590867) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID63590867
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-15(19)12-3-2-8-17(12)13(18)9-10-4-6-11(7-5-10)14(16)21/h4-7,12H,2-3,8-9H2,1H3,(H2,16,21)
InChIKeyGJAUFOUEBNTVMJ-UHFFFAOYSA-N
XLogP1.03
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 63591025
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
methyl (2S)-1-[2-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]acetyl]pyrrolidine-2-carboxylate
CID 126462568
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate (CID 63590867) is methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is GJAUFOUEBNTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-15(19)12-3-2-8-17(12)13(18)9-10-4-6-11(7-5-10)14(16)21/h4-7,12H,2-3,8-9H2,1H3,(H2,16,21).
What are the key properties of methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 63590867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).