2,2-dipentyl-1,4-thiazepan-6-amine

C15H32N2S — CID 71171097

IUPAC2,2-dipentyl-1,4-thiazepan-6-amine
SMILESCCCCCC1(CCCCC)CNCC(N)CS1
InChIInChI=1S/C15H32N2S/c1-3-5-7-9-15(10-8-6-4-2)13-17-11-14(16)12-18-15/h14,17H,3-13,16H2,1-2H3
InChIKeyBIAXXEGLZHDDFK-UHFFFAOYSA-N
MW272.50 g/mol
LogP3.55
Rot. Bonds8

About 2,2-dipentyl-1,4-thiazepan-6-amine

2,2-dipentyl-1,4-thiazepan-6-amine (PubChem CID 71171097) has the molecular formula C15H32N2S and a molecular weight of 272.50 g/mol. Its IUPAC name is 2,2-dipentyl-1,4-thiazepan-6-amine.

Molecular Properties

Compound Name2,2-dipentyl-1,4-thiazepan-6-amine
PubChem CID71171097
Molecular FormulaC15H32N2S
Molecular Weight272.50 g/mol
Exact Mass272.23
IUPAC Name2,2-dipentyl-1,4-thiazepan-6-amine
SMILESCCCCCC1(CCCCC)CNCC(N)CS1
InChIInChI=1S/C15H32N2S/c1-3-5-7-9-15(10-8-6-4-2)13-17-11-14(16)12-18-15/h14,17H,3-13,16H2,1-2H3
InChIKeyBIAXXEGLZHDDFK-UHFFFAOYSA-N
XLogP3.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dipentyl-1,4-thiazepan-6-amine?
The IUPAC name of 2,2-dipentyl-1,4-thiazepan-6-amine (CID 71171097) is 2,2-dipentyl-1,4-thiazepan-6-amine.
What is the SMILES notation for 2,2-dipentyl-1,4-thiazepan-6-amine?
The canonical SMILES for 2,2-dipentyl-1,4-thiazepan-6-amine is CCCCCC1(CCCCC)CNCC(N)CS1.
What is the InChIKey of 2,2-dipentyl-1,4-thiazepan-6-amine?
The InChIKey is BIAXXEGLZHDDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2S/c1-3-5-7-9-15(10-8-6-4-2)13-17-11-14(16)12-18-15/h14,17H,3-13,16H2,1-2H3.
What are the key properties of 2,2-dipentyl-1,4-thiazepan-6-amine?
2,2-dipentyl-1,4-thiazepan-6-amine has a molecular weight of 272.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dipentyl-1,4-thiazepan-6-amine is sourced from PubChem (CID 71171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).