N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine

C13H18BrNOS — CID 113479750

IUPACN-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
SMILESCc1ccc(CNC2CCS(=O)CC2)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10-2-3-11(13(14)8-10)9-15-12-4-6-17(16)7-5-12/h2-3,8,12,15H,4-7,9H2,1H3
InChIKeyGZKYPKYPIBMUGC-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.76
Rot. Bonds3

About N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine

N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine (PubChem CID 113479750) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
PubChem CID113479750
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
SMILESCc1ccc(CNC2CCS(=O)CC2)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10-2-3-11(13(14)8-10)9-15-12-4-6-17(16)7-5-12/h2-3,8,12,15H,4-7,9H2,1H3
InChIKeyGZKYPKYPIBMUGC-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
N-[(2-bromo-4-methylphenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 115556593
N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
CID 103845115
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(2-bromo-4-methylphenyl)methyl]-2-methylcyclopropan-1-amine
CID 115556760
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
2-bromo-5-methyl-N-(1-oxothian-4-yl)benzamide
CID 104580819
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
N-[(2-bromo-4-methylphenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83010449
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine (CID 113479750) is N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine is Cc1ccc(CNC2CCS(=O)CC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine?
The InChIKey is GZKYPKYPIBMUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-10-2-3-11(13(14)8-10)9-15-12-4-6-17(16)7-5-12/h2-3,8,12,15H,4-7,9H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine?
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine has a molecular weight of 316.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 113479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).