ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate

C14H18BrFN2O2S — CID 107534937

IUPACethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(N)=S)c(Br)c1F)C(C)C
InChIInChI=1S/C14H18BrFN2O2S/c1-4-20-11(19)7-18(8(2)3)10-6-5-9(14(17)21)12(15)13(10)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21)
InChIKeyHBDLVDNAYHZDLH-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate

ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate (PubChem CID 107534937) has the molecular formula C14H18BrFN2O2S and a molecular weight of 377.28 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
PubChem CID107534937
Molecular FormulaC14H18BrFN2O2S
Molecular Weight377.28 g/mol
Exact Mass376.03
IUPAC Nameethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(N)=S)c(Br)c1F)C(C)C
InChIInChI=1S/C14H18BrFN2O2S/c1-4-20-11(19)7-18(8(2)3)10-6-5-9(14(17)21)12(15)13(10)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21)
InChIKeyHBDLVDNAYHZDLH-UHFFFAOYSA-N
XLogP3.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.00
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 2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)acetate
CID 107534917
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
2-(3-bromo-4-carbamothioyl-N-ethyl-2-fluoroanilino)-N-ethylacetamide
CID 107534890
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
CID 104779166
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
2-bromo-3-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107535014
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate (CID 107534937) is ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate is CCOC(=O)CN(c1ccc(C(N)=S)c(Br)c1F)C(C)C.
What is the InChIKey of ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate?
The InChIKey is HBDLVDNAYHZDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2S/c1-4-20-11(19)7-18(8(2)3)10-6-5-9(14(17)21)12(15)13(10)16/h5-6,8H,4,7H2,1-3H3,(H2,17,21).
What are the key properties of ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate?
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate has a molecular weight of 377.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 107534937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).