N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine

C13H18BrNS — CID 115676145

IUPACN-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
SMILESCc1cc(CNC2CCCSC2)ccc1Br
InChIInChI=1S/C13H18BrNS/c1-10-7-11(4-5-13(10)14)8-15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyTVBCOLFNFOLUAW-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.74
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine

N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine (PubChem CID 115676145) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
PubChem CID115676145
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
SMILESCc1cc(CNC2CCCSC2)ccc1Br
InChIInChI=1S/C13H18BrNS/c1-10-7-11(4-5-13(10)14)8-15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyTVBCOLFNFOLUAW-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
CID 107342517
N-[(4-bromo-3-methylphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 66473412
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
4-[(cyclopentylamino)methyl]-2-methylaniline
CID 61149501
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
CID 86787431

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine (CID 115676145) is N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine is Cc1cc(CNC2CCCSC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine?
The InChIKey is TVBCOLFNFOLUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10-7-11(4-5-13(10)14)8-15-12-3-2-6-16-9-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine?
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine has a molecular weight of 300.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 115676145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).