6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine

C12H19N3S — CID 107340112

IUPAC6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine
SMILESNc1ccc(CCN2CCCSCC2)nc1
InChIInChI=1S/C12H19N3S/c13-11-2-3-12(14-10-11)4-6-15-5-1-8-16-9-7-15/h2-3,10H,1,4-9,13H2
InChIKeyPLBPPEWZXDPOSP-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.65
Rot. Bonds3

About 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine

6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine (PubChem CID 107340112) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine
PubChem CID107340112
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine
SMILESNc1ccc(CCN2CCCSCC2)nc1
InChIInChI=1S/C12H19N3S/c13-11-2-3-12(14-10-11)4-6-15-5-1-8-16-9-7-15/h2-3,10H,1,4-9,13H2
InChIKeyPLBPPEWZXDPOSP-UHFFFAOYSA-N
XLogP1.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine?
The IUPAC name of 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine (CID 107340112) is 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine.
What is the SMILES notation for 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine?
The canonical SMILES for 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine is Nc1ccc(CCN2CCCSCC2)nc1.
What is the InChIKey of 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine?
The InChIKey is PLBPPEWZXDPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c13-11-2-3-12(14-10-11)4-6-15-5-1-8-16-9-7-15/h2-3,10H,1,4-9,13H2.
What are the key properties of 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine?
6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine has a molecular weight of 237.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,4-thiazepan-4-yl)ethyl]pyridin-3-amine is sourced from PubChem (CID 107340112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).