N-(5-bromo-2-methylphenyl)thian-4-amine

C12H16BrNS — CID 43729710

IUPACN-(5-bromo-2-methylphenyl)thian-4-amine
SMILESCc1ccc(Br)cc1NC1CCSCC1
InChIInChI=1S/C12H16BrNS/c1-9-2-3-10(13)8-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3
InChIKeyZHPUCNKFEGVNHD-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.07
Rot. Bonds2

About N-(5-bromo-2-methylphenyl)thian-4-amine

N-(5-bromo-2-methylphenyl)thian-4-amine (PubChem CID 43729710) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)thian-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)thian-4-amine
PubChem CID43729710
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-(5-bromo-2-methylphenyl)thian-4-amine
SMILESCc1ccc(Br)cc1NC1CCSCC1
InChIInChI=1S/C12H16BrNS/c1-9-2-3-10(13)8-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3
InChIKeyZHPUCNKFEGVNHD-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
1-N-(5-bromo-2-methylphenyl)cyclobutane-1,3-diamine
CID 80560844
N,4-dimethyl-3-(thian-4-ylamino)benzenesulfonamide
CID 43752109
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
N-(3-bromo-4-methylphenyl)thian-4-amine
CID 63333541
N-(2-bromo-4-methylphenyl)thian-4-amine
CID 43511235
5-bromo-N-(3,3-dimethylcyclopentyl)-2-methylaniline
CID 80705464
N-(5-bromo-2-methylphenyl)-5-methylthiolan-3-amine
CID 79941633
5-bromo-2-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 112681987
5-bromo-N-[3-(4-bromophenyl)cyclobutyl]-2-methylaniline
CID 43729681
4-(5-bromo-2-methylanilino)piperidine-1-carboxamide
CID 43787891
N-(4-iodo-2-methylphenyl)thian-4-amine
CID 43717183

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)thian-4-amine?
The IUPAC name of N-(5-bromo-2-methylphenyl)thian-4-amine (CID 43729710) is N-(5-bromo-2-methylphenyl)thian-4-amine.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)thian-4-amine?
The canonical SMILES for N-(5-bromo-2-methylphenyl)thian-4-amine is Cc1ccc(Br)cc1NC1CCSCC1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)thian-4-amine?
The InChIKey is ZHPUCNKFEGVNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-2-3-10(13)8-12(9)14-11-4-6-15-7-5-11/h2-3,8,11,14H,4-7H2,1H3.
What are the key properties of N-(5-bromo-2-methylphenyl)thian-4-amine?
N-(5-bromo-2-methylphenyl)thian-4-amine has a molecular weight of 286.24 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)thian-4-amine is sourced from PubChem (CID 43729710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).