4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

C11H10BrN3OS2 — CID 114181500

IUPAC4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H10BrN3OS2/c12-6-1-2-8(10(13)17)9(3-6)14-4-7-5-18-11(16)15-7/h1-3,5,14H,4H2,(H2,13,17)(H,15,16)
InChIKeyCETCXAHQRMIQGM-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 114181500) has the molecular formula C11H10BrN3OS2 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID114181500
Molecular FormulaC11H10BrN3OS2
Molecular Weight344.26 g/mol
Exact Mass342.94
IUPAC Name4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1NCc1csc(=O)[nH]1
InChIInChI=1S/C11H10BrN3OS2/c12-6-1-2-8(10(13)17)9(3-6)14-4-7-5-18-11(16)15-7/h1-3,5,14H,4H2,(H2,13,17)(H,15,16)
InChIKeyCETCXAHQRMIQGM-UHFFFAOYSA-N
XLogP2.45
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide 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

4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 106381505
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
2-amino-5-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106382415
4-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114903266
6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-3-carbothioamide
CID 106381516
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
2,4-dibromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 113341895
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
3-amino-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106383250

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (CID 114181500) is 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(Br)cc1NCc1csc(=O)[nH]1.
What is the InChIKey of 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is CETCXAHQRMIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS2/c12-6-1-2-8(10(13)17)9(3-6)14-4-7-5-18-11(16)15-7/h1-3,5,14H,4H2,(H2,13,17)(H,15,16).
What are the key properties of 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 344.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).