3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide

C14H19BrN2OS — CID 54997344

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
SMILESCOc1ccc(Br)cc1CN(CCC(N)=S)C1CC1
InChIInChI=1S/C14H19BrN2OS/c1-18-13-5-2-11(15)8-10(13)9-17(12-3-4-12)7-6-14(16)19/h2,5,8,12H,3-4,6-7,9H2,1H3,(H2,16,19)
InChIKeyRZLHPYDFRITBRW-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.10
Rot. Bonds7

About 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide

3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide (PubChem CID 54997344) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
PubChem CID54997344
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
SMILESCOc1ccc(Br)cc1CN(CCC(N)=S)C1CC1
InChIInChI=1S/C14H19BrN2OS/c1-18-13-5-2-11(15)8-10(13)9-17(12-3-4-12)7-6-14(16)19/h2,5,8,12H,3-4,6-7,9H2,1H3,(H2,16,19)
InChIKeyRZLHPYDFRITBRW-UHFFFAOYSA-N
XLogP3.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.10
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-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 60774401
2-[(5-bromo-2-methoxyphenyl)methyl-cyclohexylamino]ethanol
CID 60694517
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-chloroethyl)cyclopentanamine
CID 55182777
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
2-[(5-amino-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 54995976
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
2-[cyclopropyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]ethanol
CID 60510272
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
3-[(5-acetyl-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 60839543
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
CID 62545066
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-cyclopropylethanol
CID 111858724

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide (CID 54997344) is 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide is COc1ccc(Br)cc1CN(CCC(N)=S)C1CC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide?
The InChIKey is RZLHPYDFRITBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-18-13-5-2-11(15)8-10(13)9-17(12-3-4-12)7-6-14(16)19/h2,5,8,12H,3-4,6-7,9H2,1H3,(H2,16,19).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide?
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide has a molecular weight of 343.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide is sourced from PubChem (CID 54997344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).