N-(4-bromophenyl)-5,5-dimethylthian-3-amine

C13H18BrNS — CID 79955508

IUPACN-(4-bromophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(Br)cc2)C1
InChIInChI=1S/C13H18BrNS/c1-13(2)7-12(8-16-9-13)15-11-5-3-10(14)4-6-11/h3-6,12,15H,7-9H2,1-2H3
InChIKeySZENLUPIPWPPOO-UHFFFAOYSA-N
MW300.26 g/mol
LogP4.39
Rot. Bonds2

About N-(4-bromophenyl)-5,5-dimethylthian-3-amine

N-(4-bromophenyl)-5,5-dimethylthian-3-amine (PubChem CID 79955508) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5,5-dimethylthian-3-amine
PubChem CID79955508
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC NameN-(4-bromophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(Nc2ccc(Br)cc2)C1
InChIInChI=1S/C13H18BrNS/c1-13(2)7-12(8-16-9-13)15-11-5-3-10(14)4-6-11/h3-6,12,15H,7-9H2,1-2H3
InChIKeySZENLUPIPWPPOO-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(4-bromophenyl)-5,5-dimethylthian-3-amine (CID 79955508) is N-(4-bromophenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(4-bromophenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(4-bromophenyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(Nc2ccc(Br)cc2)C1.
What is the InChIKey of N-(4-bromophenyl)-5,5-dimethylthian-3-amine?
The InChIKey is SZENLUPIPWPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-13(2)7-12(8-16-9-13)15-11-5-3-10(14)4-6-11/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-5,5-dimethylthian-3-amine?
N-(4-bromophenyl)-5,5-dimethylthian-3-amine has a molecular weight of 300.26 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).