2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide

C12H11BrFN3S2 — CID 107534862

IUPAC2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c(Br)c2F)cs1
InChIInChI=1S/C12H11BrFN3S2/c1-6-17-7(5-19-6)4-16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,5,16H,4H2,1H3,(H2,15,18)
InChIKeyFBUSBVCDSSFAOK-UHFFFAOYSA-N
MW360.28 g/mol
LogP3.60
Rot. Bonds4

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

2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 107534862) has the molecular formula C12H11BrFN3S2 and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID107534862
Molecular FormulaC12H11BrFN3S2
Molecular Weight360.28 g/mol
Exact Mass358.96
IUPAC Name2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c(Br)c2F)cs1
InChIInChI=1S/C12H11BrFN3S2/c1-6-17-7(5-19-6)4-16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,5,16H,4H2,1H3,(H2,15,18)
InChIKeyFBUSBVCDSSFAOK-UHFFFAOYSA-N
XLogP3.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-3-fluoro-4-[(2-methyl-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

2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
5-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 106036205
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide (CID 107534862) is 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is Cc1nc(CNc2ccc(C(N)=S)c(Br)c2F)cs1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is FBUSBVCDSSFAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S2/c1-6-17-7(5-19-6)4-16-9-3-2-8(12(15)18)10(13)11(9)14/h2-3,5,16H,4H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 360.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107534862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).