methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate

C14H17BrN2O2S — CID 107278010

IUPACmethyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2)C1
InChIInChI=1S/C14H17BrN2O2S/c1-19-14(18)9-3-2-6-17(8-9)10-4-5-11(13(16)20)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,20)
InChIKeyFIKHZGCZNUWECQ-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate

methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate (PubChem CID 107278010) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
PubChem CID107278010
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Namemethyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2)C1
InChIInChI=1S/C14H17BrN2O2S/c1-19-14(18)9-3-2-6-17(8-9)10-4-5-11(13(16)20)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,20)
InChIKeyFIKHZGCZNUWECQ-UHFFFAOYSA-N
XLogP2.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.47
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

methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107277975
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
methyl 1-(2,6-dimethyl-4-pyridinyl)piperidine-3-carboxylate
CID 114272253
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
4-[3-(1-aminoethyl)piperidin-1-yl]-2-bromobenzamide
CID 107280735
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate (CID 107278010) is methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ccc(C(N)=S)c(Br)c2)C1.
What is the InChIKey of methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate?
The InChIKey is FIKHZGCZNUWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-19-14(18)9-3-2-6-17(8-9)10-4-5-11(13(16)20)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H2,16,20).
What are the key properties of methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate?
methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate has a molecular weight of 357.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-carbamothioylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 107278010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).