methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate

C15H21BrN2O2S — CID 8682365

IUPACmethyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H21BrN2O2S/c1-11-10-12(16)7-8-13(11)18-15(21)17-9-5-3-4-6-14(19)20-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,21)
InChIKeyHBABAYCXFFLJHM-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.78
Rot. Bonds7

About methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate

methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate (PubChem CID 8682365) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
PubChem CID8682365
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Namemethyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H21BrN2O2S/c1-11-10-12(16)7-8-13(11)18-15(21)17-9-5-3-4-6-14(19)20-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,21)
InChIKeyHBABAYCXFFLJHM-UHFFFAOYSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
N'-(4-bromo-2-methylphenyl)-N-hexyloxamide
CID 47148018
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate (CID 8682365) is methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1ccc(Br)cc1C.
What is the InChIKey of methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate?
The InChIKey is HBABAYCXFFLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-11-10-12(16)7-8-13(11)18-15(21)17-9-5-3-4-6-14(19)20-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,21).
What are the key properties of methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate?
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate has a molecular weight of 373.32 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 8682365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).