3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide

C13H16BrFN2S — CID 54997392

IUPAC3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
SMILESNC(=S)CCN(Cc1ccc(F)c(Br)c1)C1CC1
InChIInChI=1S/C13H16BrFN2S/c14-11-7-9(1-4-12(11)15)8-17(10-2-3-10)6-5-13(16)18/h1,4,7,10H,2-3,5-6,8H2,(H2,16,18)
InChIKeyIJWOTQFGCKVIIF-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.23
Rot. Bonds6

About 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide

3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide (PubChem CID 54997392) has the molecular formula C13H16BrFN2S and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
PubChem CID54997392
Molecular FormulaC13H16BrFN2S
Molecular Weight331.25 g/mol
Exact Mass330.02
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
SMILESNC(=S)CCN(Cc1ccc(F)c(Br)c1)C1CC1
InChIInChI=1S/C13H16BrFN2S/c14-11-7-9(1-4-12(11)15)8-17(10-2-3-10)6-5-13(16)18/h1,4,7,10H,2-3,5-6,8H2,(H2,16,18)
InChIKeyIJWOTQFGCKVIIF-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
2-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]ethanol
CID 61036825
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
2-[(3-bromo-4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
CID 111105354
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
CID 82919269
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621823
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
CID 54997344
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide (CID 54997392) is 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide is NC(=S)CCN(Cc1ccc(F)c(Br)c1)C1CC1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The InChIKey is IJWOTQFGCKVIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2S/c14-11-7-9(1-4-12(11)15)8-17(10-2-3-10)6-5-13(16)18/h1,4,7,10H,2-3,5-6,8H2,(H2,16,18).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide has a molecular weight of 331.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide is sourced from PubChem (CID 54997392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).