N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine

C14H19Br2NOS — CID 80600848

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCCCS2)cc1Br
InChIInChI=1S/C14H19Br2NOS/c1-18-14-12(15)6-10(7-13(14)16)8-17-9-11-4-2-3-5-19-11/h6-7,11,17H,2-5,8-9H2,1H3
InChIKeyWPYBQWBJZZSIMZ-UHFFFAOYSA-N
MW409.19 g/mol
LogP4.60
Rot. Bonds5

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600848) has the molecular formula C14H19Br2NOS and a molecular weight of 409.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600848
Molecular FormulaC14H19Br2NOS
Molecular Weight409.19 g/mol
Exact Mass406.96
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCOc1c(Br)cc(CNCC2CCCCS2)cc1Br
InChIInChI=1S/C14H19Br2NOS/c1-18-14-12(15)6-10(7-13(14)16)8-17-9-11-4-2-3-5-19-11/h6-7,11,17H,2-5,8-9H2,1H3
InChIKeyWPYBQWBJZZSIMZ-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352809
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine (CID 80600848) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine is COc1c(Br)cc(CNCC2CCCCS2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is WPYBQWBJZZSIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NOS/c1-18-14-12(15)6-10(7-13(14)16)8-17-9-11-4-2-3-5-19-11/h6-7,11,17H,2-5,8-9H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 409.19 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).