ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate

C14H18N2O2S — CID 55006616

IUPACethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccccc1C(N)=S
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)12-8-5-9-16(12)11-7-4-3-6-10(11)13(15)19/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,15,19)
InChIKeyCKSLVUFZVOXXFZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.85
Rot. Bonds4

About ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate

ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate (PubChem CID 55006616) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
PubChem CID55006616
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccccc1C(N)=S
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)12-8-5-9-16(12)11-7-4-3-6-10(11)13(15)19/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,15,19)
InChIKeyCKSLVUFZVOXXFZ-UHFFFAOYSA-N
XLogP1.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.85
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

ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
CID 114891388
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
CID 102726420
methyl 4-(2-carbamothioylphenyl)morpholine-3-carboxylate
CID 104774646
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate (CID 55006616) is ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccccc1C(N)=S.
What is the InChIKey of ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is CKSLVUFZVOXXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-18-14(17)12-8-5-9-16(12)11-7-4-3-6-10(11)13(15)19/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,15,19).
What are the key properties of ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55006616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).