2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide

C14H16BrFN4S — CID 107534995

IUPAC2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCCn2ccnc2)c(F)c1Br
InChIInChI=1S/C14H16BrFN4S/c15-12-10(14(17)21)3-4-11(13(12)16)19-5-1-2-7-20-8-6-18-9-20/h3-4,6,8-9,19H,1-2,5,7H2,(H2,17,21)
InChIKeyBFRXCHRANSWTSS-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.31
Rot. Bonds7

About 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide

2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide (PubChem CID 107534995) has the molecular formula C14H16BrFN4S and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
PubChem CID107534995
Molecular FormulaC14H16BrFN4S
Molecular Weight371.28 g/mol
Exact Mass370.03
IUPAC Name2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCCCn2ccnc2)c(F)c1Br
InChIInChI=1S/C14H16BrFN4S/c15-12-10(14(17)21)3-4-11(13(12)16)19-5-1-2-7-20-8-6-18-9-20/h3-4,6,8-9,19H,1-2,5,7H2,(H2,17,21)
InChIKeyBFRXCHRANSWTSS-UHFFFAOYSA-N
XLogP3.31
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)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

3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
CID 114288427
2-bromo-3-fluoro-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzenecarbothioamide
CID 106105216
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
4-(2-imidazol-1-ylethylamino)benzenecarbothioamide
CID 54951452
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide (CID 107534995) is 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCCCn2ccnc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide?
The InChIKey is BFRXCHRANSWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4S/c15-12-10(14(17)21)3-4-11(13(12)16)19-5-1-2-7-20-8-6-18-9-20/h3-4,6,8-9,19H,1-2,5,7H2,(H2,17,21).
What are the key properties of 2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(4-imidazol-1-ylbutylamino)benzenecarbothioamide has a molecular weight of 371.28 g/mol, XLogP of 3.31, 7 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-(4-imidazol-1-ylbutylamino)benzenecarbothioamide is sourced from PubChem (CID 107534995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).