N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine

C13H18BrNS — CID 107629947

IUPACN-(3-bromo-2-methylphenyl)-2-methylthian-3-amine
SMILESCc1c(Br)cccc1NC1CCCSC1C
InChIInChI=1S/C13H18BrNS/c1-9-11(14)5-3-6-12(9)15-13-7-4-8-16-10(13)2/h3,5-6,10,13,15H,4,7-8H2,1-2H3
InChIKeyYWRVGKGMSDFWCO-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.45
Rot. Bonds2

About N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine

N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine (PubChem CID 107629947) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-2-methylthian-3-amine
PubChem CID107629947
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC NameN-(3-bromo-2-methylphenyl)-2-methylthian-3-amine
SMILESCc1c(Br)cccc1NC1CCCSC1C
InChIInChI=1S/C13H18BrNS/c1-9-11(14)5-3-6-12(9)15-13-7-4-8-16-10(13)2/h3,5-6,10,13,15H,4,7-8H2,1-2H3
InChIKeyYWRVGKGMSDFWCO-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine (CID 107629947) is N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine is Cc1c(Br)cccc1NC1CCCSC1C.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine?
The InChIKey is YWRVGKGMSDFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-9-11(14)5-3-6-12(9)15-13-7-4-8-16-10(13)2/h3,5-6,10,13,15H,4,7-8H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine?
N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine has a molecular weight of 300.27 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-2-methylthian-3-amine is sourced from PubChem (CID 107629947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).