3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine

C11H24N2S — CID 61419485

IUPAC3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCC(C)C(CN)N1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-3-10(2)11(9-12)13-5-4-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3
InChIKeyMSPKJCIKOXCHEE-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.80
Rot. Bonds4

About 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine

3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine (PubChem CID 61419485) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
PubChem CID61419485
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCC(C)C(CN)N1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-3-10(2)11(9-12)13-5-4-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3
InChIKeyMSPKJCIKOXCHEE-UHFFFAOYSA-N
XLogP1.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The IUPAC name of 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine (CID 61419485) is 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine.
What is the SMILES notation for 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The canonical SMILES for 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine is CCC(C)C(CN)N1CCCSCC1.
What is the InChIKey of 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
The InChIKey is MSPKJCIKOXCHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-3-10(2)11(9-12)13-5-4-7-14-8-6-13/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine?
3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine has a molecular weight of 216.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,4-thiazepan-4-yl)pentan-1-amine is sourced from PubChem (CID 61419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).