methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate

C18H14Br2N2O4S — CID 161062378

IUPACmethyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1Br.COC(=O)c1cc(C(N)=S)ccc1Br
InChIInChI=1S/C9H8BrNO2S.C9H6BrNO2/c1-13-9(12)6-4-5(8(11)14)2-3-7(6)10;1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3,(H2,11,14);2-4H,1H3
InChIKeyUDOIJHRMYCBERF-UHFFFAOYSA-N
MW514.20 g/mol
LogP3.98
Rot. Bonds3

About methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate

methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate (PubChem CID 161062378) has the molecular formula C18H14Br2N2O4S and a molecular weight of 514.20 g/mol. Its IUPAC name is methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
PubChem CID161062378
Molecular FormulaC18H14Br2N2O4S
Molecular Weight514.20 g/mol
Exact Mass511.90
IUPAC Namemethyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1Br.COC(=O)c1cc(C(N)=S)ccc1Br
InChIInChI=1S/C9H8BrNO2S.C9H6BrNO2/c1-13-9(12)6-4-5(8(11)14)2-3-7(6)10;1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3,(H2,11,14);2-4H,1H3
InChIKeyUDOIJHRMYCBERF-UHFFFAOYSA-N
XLogP3.98
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
CID 52911220
methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
3-benzoyl-4-bromobenzonitrile
CID 91883965
methyl 2-bromo-5-methylbenzoate
CID 15110996

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate?
The IUPAC name of methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate (CID 161062378) is methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate.
What is the SMILES notation for methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate?
The canonical SMILES for methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate is COC(=O)c1cc(C#N)ccc1Br.COC(=O)c1cc(C(N)=S)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate?
The InChIKey is UDOIJHRMYCBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2S.C9H6BrNO2/c1-13-9(12)6-4-5(8(11)14)2-3-7(6)10;1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3,(H2,11,14);2-4H,1H3.
What are the key properties of methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate?
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate has a molecular weight of 514.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate is sourced from PubChem (CID 161062378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).