4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine

C13H28N2S — CID 107453618

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C13H28N2S/c1-12(2,11-14)5-7-15-8-6-13(3,4)16-10-9-15/h5-11,14H2,1-4H3
InChIKeyGZULNLKOLDVBCR-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.58
Rot. Bonds4

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine (PubChem CID 107453618) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
PubChem CID107453618
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCN1CCSC(C)(C)CC1
InChIInChI=1S/C13H28N2S/c1-12(2,11-14)5-7-15-8-6-13(3,4)16-10-9-15/h5-11,14H2,1-4H3
InChIKeyGZULNLKOLDVBCR-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine (CID 107453618) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine is CC(C)(CN)CCN1CCSC(C)(C)CC1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine?
The InChIKey is GZULNLKOLDVBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-12(2,11-14)5-7-15-8-6-13(3,4)16-10-9-15/h5-11,14H2,1-4H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 107453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).