2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide

C14H14BrFN2S2 — CID 107534858

IUPAC2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1ccc(C(N)=S)c(Br)c1F)c1cccs1
InChIInChI=1S/C14H14BrFN2S2/c1-2-9(11-4-3-7-20-11)18-10-6-5-8(14(17)19)12(15)13(10)16/h3-7,9,18H,2H2,1H3,(H2,17,19)
InChIKeySALVZQOVTSMMHQ-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.85
Rot. Bonds5

About 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide

2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide (PubChem CID 107534858) has the molecular formula C14H14BrFN2S2 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
PubChem CID107534858
Molecular FormulaC14H14BrFN2S2
Molecular Weight373.32 g/mol
Exact Mass371.98
IUPAC Name2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1ccc(C(N)=S)c(Br)c1F)c1cccs1
InChIInChI=1S/C14H14BrFN2S2/c1-2-9(11-4-3-7-20-11)18-10-6-5-8(14(17)19)12(15)13(10)16/h3-7,9,18H,2H2,1H3,(H2,17,19)
InChIKeySALVZQOVTSMMHQ-UHFFFAOYSA-N
XLogP4.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 114902958
5-methyl-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107928719
2,3-difluoro-N-(1-thiophen-2-ylpropyl)aniline
CID 61076983
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2,4-dibromo-N-(1-thiophen-2-ylpropyl)aniline
CID 43683003
2-(difluoromethyl)-1-N-(1-thiophen-2-ylpropyl)benzene-1,4-diamine
CID 63734094
2-bromo-4-chloro-N-(1-thiophen-2-ylpropyl)aniline
CID 81264228
4-bromo-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 65343285
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-3-fluoro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarbothioamide
CID 107535244
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
3-methyl-4-(1-thiophen-2-ylpropylamino)benzamide
CID 43706677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide (CID 107534858) is 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide is CCC(Nc1ccc(C(N)=S)c(Br)c1F)c1cccs1.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
The InChIKey is SALVZQOVTSMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2S2/c1-2-9(11-4-3-7-20-11)18-10-6-5-8(14(17)19)12(15)13(10)16/h3-7,9,18H,2H2,1H3,(H2,17,19).
What are the key properties of 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide?
2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide has a molecular weight of 373.32 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-thiophen-2-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 107534858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).