5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine

C12H18BrN3S — CID 114236680

IUPAC5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
SMILESCSC1CCCN(c2ncc(Br)cc2N)CC1
InChIInChI=1S/C12H18BrN3S/c1-17-10-3-2-5-16(6-4-10)12-11(14)7-9(13)8-15-12/h7-8,10H,2-6,14H2,1H3
InChIKeyNHSMRSNBBJOUNF-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.15
Rot. Bonds2

About 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine

5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine (PubChem CID 114236680) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
PubChem CID114236680
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
SMILESCSC1CCCN(c2ncc(Br)cc2N)CC1
InChIInChI=1S/C12H18BrN3S/c1-17-10-3-2-5-16(6-4-10)12-11(14)7-9(13)8-15-12/h7-8,10H,2-6,14H2,1H3
InChIKeyNHSMRSNBBJOUNF-UHFFFAOYSA-N
XLogP3.15
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(3-methylpiperidin-1-yl)pyridin-3-amine
CID 61228660
5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)pyridin-3-amine
CID 61227700
5-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-amine
CID 63164355
1-(3-amino-5-bromo-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103194325
5-bromo-2-(4-tert-butylpiperazin-1-yl)pyridin-3-amine
CID 61430226
6-methoxy-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
CID 114236704
3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide
CID 114237305
4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236681
5-bromo-2-(2-propylpiperidin-1-yl)pyridin-3-amine
CID 83052128
4-tert-butyl-1-(3,5-dibromo-2-pyridinyl)azepane
CID 113413840
5-chloro-4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236703
[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
CID 114237753

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine?
The IUPAC name of 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine (CID 114236680) is 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine.
What is the SMILES notation for 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine?
The canonical SMILES for 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine is CSC1CCCN(c2ncc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine?
The InChIKey is NHSMRSNBBJOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-17-10-3-2-5-16(6-4-10)12-11(14)7-9(13)8-15-12/h7-8,10H,2-6,14H2,1H3.
What are the key properties of 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine?
5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine has a molecular weight of 316.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine is sourced from PubChem (CID 114236680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).