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

C10H22N2S — CID 61419043

IUPACN-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNCCCN1CCCSCC1
InChIInChI=1S/C10H22N2S/c1-2-11-5-3-6-12-7-4-9-13-10-8-12/h11H,2-10H2,1H3
InChIKeyPAUXPEUROBNMIP-UHFFFAOYSA-N
MW202.37 g/mol
LogP1.42
Rot. Bonds5

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

N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 61419043) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID61419043
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC NameN-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCCNCCCN1CCCSCC1
InChIInChI=1S/C10H22N2S/c1-2-11-5-3-6-12-7-4-9-13-10-8-12/h11H,2-10H2,1H3
InChIKeyPAUXPEUROBNMIP-UHFFFAOYSA-N
XLogP1.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.42
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-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 61419043) is N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CCNCCCN1CCCSCC1.
What is the InChIKey of N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is PAUXPEUROBNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-2-11-5-3-6-12-7-4-9-13-10-8-12/h11H,2-10H2,1H3.
What are the key properties of N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 202.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 61419043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).