methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate

C13H17BrN2O2S — CID 114891594

IUPACmethyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(Br)cc1C(N)=S)C(C)C
InChIInChI=1S/C13H17BrN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(14)6-10(11)13(15)19/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyHDBUMLORDLGJJB-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate

methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate (PubChem CID 114891594) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
PubChem CID114891594
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Namemethyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(Br)cc1C(N)=S)C(C)C
InChIInChI=1S/C13H17BrN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(14)6-10(11)13(15)19/h4-6,8H,7H2,1-3H3,(H2,15,19)
InChIKeyHDBUMLORDLGJJB-UHFFFAOYSA-N
XLogP2.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
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 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114891984
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
ethyl 2-(3-bromo-4-carbamothioyl-2-fluoro-N-propan-2-ylanilino)acetate
CID 107534937
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
4-(4-bromo-2-carbamoyl-N-propan-2-ylanilino)butanoic acid
CID 114890003
methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007044
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate (CID 114891594) is methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate is COC(=O)CN(c1ccc(Br)cc1C(N)=S)C(C)C.
What is the InChIKey of methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate?
The InChIKey is HDBUMLORDLGJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-8(2)16(7-12(17)18-3)11-5-4-9(14)6-10(11)13(15)19/h4-6,8H,7H2,1-3H3,(H2,15,19).
What are the key properties of methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate?
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate has a molecular weight of 345.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 114891594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).