methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

C15H12BrN3O3S — CID 1207607

IUPACmethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-22-14(21)9-2-4-12(5-3-9)18-15(23)19-13(20)10-6-11(16)8-17-7-10/h2-8H,1H3,(H2,18,19,20,23)
InChIKeyQEJQSAWAOLFIKM-UHFFFAOYSA-N
MW394.25 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (PubChem CID 1207607) has the molecular formula C15H12BrN3O3S and a molecular weight of 394.25 g/mol. Its IUPAC name is methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
PubChem CID1207607
Molecular FormulaC15H12BrN3O3S
Molecular Weight394.25 g/mol
Exact Mass392.98
IUPAC Namemethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C15H12BrN3O3S/c1-22-14(21)9-2-4-12(5-3-9)18-15(23)19-13(20)10-6-11(16)8-17-7-10/h2-8H,1H3,(H2,18,19,20,23)
InChIKeyQEJQSAWAOLFIKM-UHFFFAOYSA-N
XLogP2.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
5-bromo-N-[(3-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1016571
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
CID 168792201
5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 1346434
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
5-bromo-N-[4-(carbamoylamino)phenyl]pyridine-3-carboxamide
CID 33152161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (CID 1207607) is methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The InChIKey is QEJQSAWAOLFIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3S/c1-22-14(21)9-2-4-12(5-3-9)18-15(23)19-13(20)10-6-11(16)8-17-7-10/h2-8H,1H3,(H2,18,19,20,23).
What are the key properties of methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate has a molecular weight of 394.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1207607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).