2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine

C11H24N2S — CID 65247473

IUPAC2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)(CN)CCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-10,12H2,1-2H3
InChIKeySXLKSEDYXILEIB-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.80
Rot. Bonds4

About 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine

2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine (PubChem CID 65247473) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine
PubChem CID65247473
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)(CN)CCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-10,12H2,1-2H3
InChIKeySXLKSEDYXILEIB-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 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine?
The IUPAC name of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine (CID 65247473) is 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine.
What is the SMILES notation for 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine?
The canonical SMILES for 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine is CC(C)(CN)CCN1CCCSCC1.
What is the InChIKey of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine?
The InChIKey is SXLKSEDYXILEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-11(2,10-12)4-6-13-5-3-8-14-9-7-13/h3-10,12H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine?
2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-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 2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine is sourced from PubChem (CID 65247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).