2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide

C15H16BrFN2S2 — CID 107535244

IUPAC2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
SMILESCC(Cc1cccs1)N(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H16BrFN2S2/c1-9(8-10-4-3-7-21-10)19(2)12-6-5-11(15(18)20)13(16)14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,20)
InChIKeyYRLZPWWEUSOTDZ-UHFFFAOYSA-N
MW387.34 g/mol
LogP4.35
Rot. Bonds5

About 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide (PubChem CID 107535244) has the molecular formula C15H16BrFN2S2 and a molecular weight of 387.34 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
PubChem CID107535244
Molecular FormulaC15H16BrFN2S2
Molecular Weight387.34 g/mol
Exact Mass385.99
IUPAC Name2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
SMILESCC(Cc1cccs1)N(C)c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C15H16BrFN2S2/c1-9(8-10-4-3-7-21-10)19(2)12-6-5-11(15(18)20)13(16)14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,20)
InChIKeyYRLZPWWEUSOTDZ-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
2-bromo-1-N-methyl-1-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79476050
1-[5-bromo-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]phenyl]ethanol
CID 82970659
2-fluoro-1-N-methyl-1-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79476571
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781
4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]butanethioamide
CID 79476073
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547721
2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107534858
2-(ethylaminomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 79488908
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79470909
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide (CID 107535244) is 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide is CC(Cc1cccs1)N(C)c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide?
The InChIKey is YRLZPWWEUSOTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2S2/c1-9(8-10-4-3-7-21-10)19(2)12-6-5-11(15(18)20)13(16)14(12)17/h3-7,9H,8H2,1-2H3,(H2,18,20).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide has a molecular weight of 387.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107535244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).