1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine

C15H18ClN3S — CID 80644336

IUPAC1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(Sc2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C15H18ClN3S/c1-3-13(17)7-11-6-10(2)15(19-8-11)20-14-5-4-12(16)9-18-14/h4-6,8-9,13H,3,7,17H2,1-2H3
InChIKeyYQFUBCQEKMZOOL-UHFFFAOYSA-N
MW307.85 g/mol
LogP3.87
Rot. Bonds5

About 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine

1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine (PubChem CID 80644336) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine
PubChem CID80644336
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(Sc2ccc(Cl)cn2)c(C)c1
InChIInChI=1S/C15H18ClN3S/c1-3-13(17)7-11-6-10(2)15(19-8-11)20-14-5-4-12(16)9-18-14/h4-6,8-9,13H,3,7,17H2,1-2H3
InChIKeyYQFUBCQEKMZOOL-UHFFFAOYSA-N
XLogP3.87
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine (CID 80644336) is 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine is CCC(N)Cc1cnc(Sc2ccc(Cl)cn2)c(C)c1.
What is the InChIKey of 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine?
The InChIKey is YQFUBCQEKMZOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-3-13(17)7-11-6-10(2)15(19-8-11)20-14-5-4-12(16)9-18-14/h4-6,8-9,13H,3,7,17H2,1-2H3.
What are the key properties of 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine?
1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine has a molecular weight of 307.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-chloro-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80644336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).