4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine

C13H24N2S — CID 163506717

IUPAC4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine
SMILESCNC1CSCCN(C23CCC(CC2)C3)C1
InChIInChI=1S/C13H24N2S/c1-14-12-9-15(6-7-16-10-12)13-4-2-11(8-13)3-5-13/h11-12,14H,2-10H2,1H3
InChIKeyCZECSRZGZZBKTF-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.96
Rot. Bonds2

About 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine

4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine (PubChem CID 163506717) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine.

Molecular Properties

Compound Name4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine
PubChem CID163506717
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine
SMILESCNC1CSCCN(C23CCC(CC2)C3)C1
InChIInChI=1S/C13H24N2S/c1-14-12-9-15(6-7-16-10-12)13-4-2-11(8-13)3-5-13/h11-12,14H,2-10H2,1H3
InChIKeyCZECSRZGZZBKTF-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine?
The IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine (CID 163506717) is 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine.
What is the SMILES notation for 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine?
The canonical SMILES for 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine is CNC1CSCCN(C23CCC(CC2)C3)C1.
What is the InChIKey of 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine?
The InChIKey is CZECSRZGZZBKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-14-12-9-15(6-7-16-10-12)13-4-2-11(8-13)3-5-13/h11-12,14H,2-10H2,1H3.
What are the key properties of 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine?
4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine has a molecular weight of 240.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[2.2.1]heptanyl)-N-methyl-1,4-thiazepan-6-amine is sourced from PubChem (CID 163506717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).