N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine

C9H20N2S — CID 61419848

IUPACN-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCCNCCN1CCCSCC1
InChIInChI=1S/C9H20N2S/c1-2-10-4-6-11-5-3-8-12-9-7-11/h10H,2-9H2,1H3
InChIKeyHBHMVEKUEMVDRN-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.03
Rot. Bonds4

About N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine

N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 61419848) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID61419848
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC NameN-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCCNCCN1CCCSCC1
InChIInChI=1S/C9H20N2S/c1-2-10-4-6-11-5-3-8-12-9-7-11/h10H,2-9H2,1H3
InChIKeyHBHMVEKUEMVDRN-UHFFFAOYSA-N
XLogP1.03
TPSA15.27 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 ≤ 51.03
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-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine
CID 62557597
N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
CID 62412587
N'-[2-(aziridin-1-yl)ethyl]-N-ethylethane-1,2-diamine
CID 20801424
N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
CID 62270235
1-cyclopropyl-N-[2-(1,4-thiazepan-4-yl)ethyl]ethanamine
CID 62556728
N-ethyl-3-pyrrolidin-1-ylpropan-1-amine
CID 23440046
N-(cyclopentylmethyl)-2-thiomorpholin-4-ylethanamine
CID 62574718
N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 61386591
N-methyl-2-(2-thiomorpholin-4-ylethylamino)acetamide
CID 106325242
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583
N-[(1-methylpiperidin-3-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 114173706
N-[(1-methylpiperidin-4-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 114173752

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine (CID 61419848) is N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine is CCNCCN1CCCSCC1.
What is the InChIKey of N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is HBHMVEKUEMVDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-2-10-4-6-11-5-3-8-12-9-7-11/h10H,2-9H2,1H3.
What are the key properties of N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine?
N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 188.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 61419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).