2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide

C14H19BrFN3OS — CID 107534845

IUPAC2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCOCC1)Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3OS/c1-9(8-19-4-6-20-7-5-19)18-11-3-2-10(14(17)21)12(15)13(11)16/h2-3,9,18H,4-8H2,1H3,(H2,17,21)
InChIKeyPJGQCZNPGOTKMD-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.36
Rot. Bonds5

About 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide

2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 107534845) has the molecular formula C14H19BrFN3OS and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID107534845
Molecular FormulaC14H19BrFN3OS
Molecular Weight376.30 g/mol
Exact Mass375.04
IUPAC Name2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCOCC1)Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3OS/c1-9(8-19-4-6-20-7-5-19)18-11-3-2-10(14(17)21)12(15)13(11)16/h2-3,9,18H,4-8H2,1H3,(H2,17,21)
InChIKeyPJGQCZNPGOTKMD-UHFFFAOYSA-N
XLogP2.36
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.36
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-(1-morpholin-4-ylpropan-2-ylamino)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-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 114902945
2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 107535077
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
4-methyl-1-N-(1-morpholin-4-ylpropan-2-yl)benzene-1,2-diamine
CID 54965108
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 62494206
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
4-carbamothioyl-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 61499910
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
3-fluoro-2-(1-morpholin-4-ylpropan-2-ylamino)benzoic acid
CID 62648373
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide (CID 107534845) is 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide is CC(CN1CCOCC1)Nc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is PJGQCZNPGOTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3OS/c1-9(8-19-4-6-20-7-5-19)18-11-3-2-10(14(17)21)12(15)13(11)16/h2-3,9,18H,4-8H2,1H3,(H2,17,21).
What are the key properties of 2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 376.30 g/mol, XLogP of 2.36, 5 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-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107534845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).