N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine

C13H28N2S — CID 62412587

IUPACN-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCCNCCCCCN1CCCSCC1
InChIInChI=1S/C13H28N2S/c1-2-7-14-8-4-3-5-9-15-10-6-12-16-13-11-15/h14H,2-13H2,1H3
InChIKeySNIWMZDQEMJMKY-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.60
Rot. Bonds8

About N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine

N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine (PubChem CID 62412587) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine.

Molecular Properties

Compound NameN-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
PubChem CID62412587
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
SMILESCCCNCCCCCN1CCCSCC1
InChIInChI=1S/C13H28N2S/c1-2-7-14-8-4-3-5-9-15-10-6-12-16-13-11-15/h14H,2-13H2,1H3
InChIKeySNIWMZDQEMJMKY-UHFFFAOYSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.60
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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Related Compounds

N-propyl-5-thiomorpholin-4-ylpentan-1-amine
CID 62417898
N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 61386591
N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine
CID 62557597
4-piperidin-1-yl-N-propylbutan-1-amine
CID 62425057
6-(4,4-dimethylazepan-1-yl)-N-propylhexan-1-amine
CID 65286566
N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419848
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
5-morpholin-4-yl-N-propylpentan-1-amine
CID 62437718
5-(4,4-dimethylpiperidin-1-yl)-N-propylpentan-1-amine
CID 62930314
N-propan-2-yl-4-thiomorpholin-4-ylbutan-1-amine
CID 60851852
4-(4-piperidin-1-ylbutyl)thiomorpholine
CID 173179038
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923

Frequently Asked Questions

What is the IUPAC name of N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The IUPAC name of N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine (CID 62412587) is N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine.
What is the SMILES notation for N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The canonical SMILES for N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine is CCCNCCCCCN1CCCSCC1.
What is the InChIKey of N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
The InChIKey is SNIWMZDQEMJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-2-7-14-8-4-3-5-9-15-10-6-12-16-13-11-15/h14H,2-13H2,1H3.
What are the key properties of N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine?
N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine is sourced from PubChem (CID 62412587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).