N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine

C13H18BrNS — CID 80594881

IUPACN-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESBrc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H18BrNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2
InChIKeyFXBFSNBUZVTXID-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.82
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine

N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80594881) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80594881
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC NameN-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESBrc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H18BrNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2
InChIKeyFXBFSNBUZVTXID-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
N-[(3-bromophenyl)methyl]-1-cyclobutylmethanamine
CID 43298546
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(3-bromophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63455728
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine (CID 80594881) is N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine is Brc1cccc(CNCC2CCCCS2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is FXBFSNBUZVTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-12-5-3-4-11(8-12)9-15-10-13-6-1-2-7-16-13/h3-5,8,13,15H,1-2,6-7,9-10H2.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 300.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80594881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).