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

C12H16BrNS — CID 63333541

IUPACN-(3-bromo-4-methylphenyl)thian-4-amine
SMILESCc1ccc(NC2CCSCC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-9-2-3-11(8-12(9)13)14-10-4-6-15-7-5-10/h2-3,8,10,14H,4-7H2,1H3
InChIKeyWAWZIEPLHDIAGD-UHFFFAOYSA-N
MW286.24 g/mol
LogP4.07
Rot. Bonds2

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

N-(3-bromo-4-methylphenyl)thian-4-amine (PubChem CID 63333541) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)thian-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)thian-4-amine
PubChem CID63333541
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-(3-bromo-4-methylphenyl)thian-4-amine
SMILESCc1ccc(NC2CCSCC2)cc1Br
InChIInChI=1S/C12H16BrNS/c1-9-2-3-11(8-12(9)13)14-10-4-6-15-7-5-10/h2-3,8,10,14H,4-7H2,1H3
InChIKeyWAWZIEPLHDIAGD-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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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)thian-4-amine?
The IUPAC name of N-(3-bromo-4-methylphenyl)thian-4-amine (CID 63333541) is N-(3-bromo-4-methylphenyl)thian-4-amine.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)thian-4-amine?
The canonical SMILES for N-(3-bromo-4-methylphenyl)thian-4-amine is Cc1ccc(NC2CCSCC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)thian-4-amine?
The InChIKey is WAWZIEPLHDIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-2-3-11(8-12(9)13)14-10-4-6-15-7-5-10/h2-3,8,10,14H,4-7H2,1H3.
What are the key properties of N-(3-bromo-4-methylphenyl)thian-4-amine?
N-(3-bromo-4-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-(3-bromo-4-methylphenyl)thian-4-amine is sourced from PubChem (CID 63333541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).