ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate

C15H19BrN2O2S — CID 114891388

IUPACethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H19BrN2O2S/c1-2-20-15(19)13-5-3-4-8-18(13)12-7-6-10(16)9-11(12)14(17)21/h6-7,9,13H,2-5,8H2,1H3,(H2,17,21)
InChIKeyNGBRKRGZMGODQG-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.01
Rot. Bonds4

About ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate

ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate (PubChem CID 114891388) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
PubChem CID114891388
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Nameethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C15H19BrN2O2S/c1-2-20-15(19)13-5-3-4-8-18(13)12-7-6-10(16)9-11(12)14(17)21/h6-7,9,13H,2-5,8H2,1H3,(H2,17,21)
InChIKeyNGBRKRGZMGODQG-UHFFFAOYSA-N
XLogP3.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.01
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-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
ethyl 1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidine-2-carboxylate
CID 107546692
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
1-[4-bromo-2-(hydroxymethyl)phenyl]piperidine-2-carboxamide
CID 114061383
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate (CID 114891388) is ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1ccc(Br)cc1C(N)=S.
What is the InChIKey of ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate?
The InChIKey is NGBRKRGZMGODQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-2-20-15(19)13-5-3-4-8-18(13)12-7-6-10(16)9-11(12)14(17)21/h6-7,9,13H,2-5,8H2,1H3,(H2,17,21).
What are the key properties of ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate?
ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate has a molecular weight of 371.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate is sourced from PubChem (CID 114891388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).