N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine

C11H24N2S — CID 61419042

IUPACN-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCCNCCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-2-5-12-6-3-7-13-8-4-10-14-11-9-13/h12H,2-11H2,1H3
InChIKeyNPJZYLPBGWIPMU-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.82
Rot. Bonds6

About N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine

N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 61419042) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID61419042
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC NameN-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCCNCCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-2-5-12-6-3-7-13-8-4-10-14-11-9-13/h12H,2-11H2,1H3
InChIKeyNPJZYLPBGWIPMU-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 61419042) is N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CCCNCCCN1CCCSCC1.
What is the InChIKey of N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is NPJZYLPBGWIPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-2-5-12-6-3-7-13-8-4-10-14-11-9-13/h12H,2-11H2,1H3.
What are the key properties of N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 216.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 61419042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).