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

C13H19BrN2S — CID 82757875

IUPAC4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine
SMILESCc1ccc(Br)c(NC2(CN)CCSCC2)c1
InChIInChI=1S/C13H19BrN2S/c1-10-2-3-11(14)12(8-10)16-13(9-15)4-6-17-7-5-13/h2-3,8,16H,4-7,9,15H2,1H3
InChIKeyGSLQAWNVDRMMBK-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.39
Rot. Bonds3

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

4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine (PubChem CID 82757875) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine
PubChem CID82757875
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine
SMILESCc1ccc(Br)c(NC2(CN)CCSCC2)c1
InChIInChI=1S/C13H19BrN2S/c1-10-2-3-11(14)12(8-10)16-13(9-15)4-6-17-7-5-13/h2-3,8,16H,4-7,9,15H2,1H3
InChIKeyGSLQAWNVDRMMBK-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine (CID 82757875) is 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine is Cc1ccc(Br)c(NC2(CN)CCSCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine?
The InChIKey is GSLQAWNVDRMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-10-2-3-11(14)12(8-10)16-13(9-15)4-6-17-7-5-13/h2-3,8,16H,4-7,9,15H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine?
4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine has a molecular weight of 315.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-4-amine is sourced from PubChem (CID 82757875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).