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

C9H20N2S — CID 61418624

IUPAC4-(1,4-thiazepan-4-yl)butan-1-amine
SMILESNCCCCN1CCCSCC1
InChIInChI=1S/C9H20N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-10H2
InChIKeyNBCYIFLWBCYHLA-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.16
Rot. Bonds4

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

4-(1,4-thiazepan-4-yl)butan-1-amine (PubChem CID 61418624) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-yl)butan-1-amine
PubChem CID61418624
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name4-(1,4-thiazepan-4-yl)butan-1-amine
SMILESNCCCCN1CCCSCC1
InChIInChI=1S/C9H20N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-10H2
InChIKeyNBCYIFLWBCYHLA-UHFFFAOYSA-N
XLogP1.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,4-thiazepan-4-yl)butan-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-(1,4-thiazepan-4-yl)butan-1-amine?
The IUPAC name of 4-(1,4-thiazepan-4-yl)butan-1-amine (CID 61418624) is 4-(1,4-thiazepan-4-yl)butan-1-amine.
What is the SMILES notation for 4-(1,4-thiazepan-4-yl)butan-1-amine?
The canonical SMILES for 4-(1,4-thiazepan-4-yl)butan-1-amine is NCCCCN1CCCSCC1.
What is the InChIKey of 4-(1,4-thiazepan-4-yl)butan-1-amine?
The InChIKey is NBCYIFLWBCYHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c10-4-1-2-5-11-6-3-8-12-9-7-11/h1-10H2.
What are the key properties of 4-(1,4-thiazepan-4-yl)butan-1-amine?
4-(1,4-thiazepan-4-yl)butan-1-amine has a molecular weight of 188.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-yl)butan-1-amine is sourced from PubChem (CID 61418624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).