N-(4-bromo-2-methylphenyl)thian-3-amine

C12H16BrNS — CID 62872313

IUPACN-(4-bromo-2-methylphenyl)thian-3-amine
SMILESCc1cc(Br)ccc1NC1CCCSC1
InChIInChI=1S/C12H16BrNS/c1-9-7-10(13)4-5-12(9)14-11-3-2-6-15-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
InChIKeyDDMUWMSFLGSXOQ-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.07
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)thian-3-amine

N-(4-bromo-2-methylphenyl)thian-3-amine (PubChem CID 62872313) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)thian-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)thian-3-amine
PubChem CID62872313
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-(4-bromo-2-methylphenyl)thian-3-amine
SMILESCc1cc(Br)ccc1NC1CCCSC1
InChIInChI=1S/C12H16BrNS/c1-9-7-10(13)4-5-12(9)14-11-3-2-6-15-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
InChIKeyDDMUWMSFLGSXOQ-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-bromo-2-chlorophenyl)thian-3-amine
CID 62913384
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
4-bromo-2-methyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447762
4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine
CID 43676939
4-methyl-3-(thian-3-ylamino)benzonitrile
CID 62872013
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146
N-(5-bromo-2-methylphenyl)thian-4-amine
CID 43729710
ethyl 3-bromo-4-(thian-3-ylamino)benzoate
CID 55129779
4-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 55129972
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
N,4-dimethyl-3-(thian-3-ylamino)benzenesulfonamide
CID 62873281
5-bromo-2-(thiolan-3-ylamino)benzoic acid
CID 103064834

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)thian-3-amine?
The IUPAC name of N-(4-bromo-2-methylphenyl)thian-3-amine (CID 62872313) is N-(4-bromo-2-methylphenyl)thian-3-amine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)thian-3-amine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)thian-3-amine is Cc1cc(Br)ccc1NC1CCCSC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)thian-3-amine?
The InChIKey is DDMUWMSFLGSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-7-10(13)4-5-12(9)14-11-3-2-6-15-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3.
What are the key properties of N-(4-bromo-2-methylphenyl)thian-3-amine?
N-(4-bromo-2-methylphenyl)thian-3-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-(4-bromo-2-methylphenyl)thian-3-amine is sourced from PubChem (CID 62872313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).