5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C13H10BrN3O3S — CID 50884482

IUPAC5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(=S)NN=Cc1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C13H10BrN3O3S/c14-7-1-3-9(10(5-7)12(18)19)11-4-2-8(20-11)6-16-17-13(15)21/h1-6H,(H,18,19)(H3,15,17,21)
InChIKeyBSLLLHKJOJKLPF-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.57
Rot. Bonds4

About 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 50884482) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID50884482
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC Name5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESNC(=S)NN=Cc1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C13H10BrN3O3S/c14-7-1-3-9(10(5-7)12(18)19)11-4-2-8(20-11)6-16-17-13(15)21/h1-6H,(H,18,19)(H3,15,17,21)
InChIKeyBSLLLHKJOJKLPF-UHFFFAOYSA-N
XLogP2.57
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427183
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 96892435
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
5-bromo-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 21370754
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
5-bromo-2-[(2E)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
CID 22306627
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 50884482) is 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is NC(=S)NN=Cc1ccc(-c2ccc(Br)cc2C(=O)O)o1.
What is the InChIKey of 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is BSLLLHKJOJKLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c14-7-1-3-9(10(5-7)12(18)19)11-4-2-8(20-11)6-16-17-13(15)21/h1-6H,(H,18,19)(H3,15,17,21).
What are the key properties of 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 368.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 50884482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).