ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate

C15H20N2O3S — CID 81298172

IUPACethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(18)12-5-4-8-17(12)13-9-10(19-2)6-7-11(13)14(16)21/h6-7,9,12H,3-5,8H2,1-2H3,(H2,16,21)
InChIKeyDDJCAKSGSAQUCM-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate

ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 81298172) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID81298172
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1cc(OC)ccc1C(N)=S
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(18)12-5-4-8-17(12)13-9-10(19-2)6-7-11(13)14(16)21/h6-7,9,12H,3-5,8H2,1-2H3,(H2,16,21)
InChIKeyDDJCAKSGSAQUCM-UHFFFAOYSA-N
XLogP1.86
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.86
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

1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
CID 114891388
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
2-[1-(2-carbamothioyl-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 81298280
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533627
1-[2-(aminomethyl)-5-methoxyphenyl]piperidine-2-carboxamide
CID 81299079
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate (CID 81298172) is ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1cc(OC)ccc1C(N)=S.
What is the InChIKey of ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is DDJCAKSGSAQUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-20-15(18)12-5-4-8-17(12)13-9-10(19-2)6-7-11(13)14(16)21/h6-7,9,12H,3-5,8H2,1-2H3,(H2,16,21).
What are the key properties of ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81298172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).