ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate

C13H17BrN2O2S — CID 114882477

IUPACethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2O2S/c1-2-18-11(17)7-4-8-16-10-6-3-5-9(14)12(10)13(15)19/h3,5-6,16H,2,4,7-8H2,1H3,(H2,15,19)
InChIKeyHZYIUZXDQVDBLX-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.84
Rot. Bonds7

About ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate

ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate (PubChem CID 114882477) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
PubChem CID114882477
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Nameethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
SMILESCCOC(=O)CCCNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2O2S/c1-2-18-11(17)7-4-8-16-10-6-3-5-9(14)12(10)13(15)19/h3,5-6,16H,2,4,7-8H2,1H3,(H2,15,19)
InChIKeyHZYIUZXDQVDBLX-UHFFFAOYSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
CID 114882671
ethyl 3-(2-carbamoyl-3-fluoroanilino)propanoate
CID 79512517
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
2-bromo-6-(pentylamino)benzoic acid
CID 114887851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate?
The IUPAC name of ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate (CID 114882477) is ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate.
What is the SMILES notation for ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate?
The canonical SMILES for ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate is CCOC(=O)CCCNc1cccc(Br)c1C(N)=S.
What is the InChIKey of ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate?
The InChIKey is HZYIUZXDQVDBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-2-18-11(17)7-4-8-16-10-6-3-5-9(14)12(10)13(15)19/h3,5-6,16H,2,4,7-8H2,1H3,(H2,15,19).
What are the key properties of ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate?
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate has a molecular weight of 345.26 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate is sourced from PubChem (CID 114882477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).