2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine

C11H18N2O2S2 — CID 114083369

IUPAC2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine
SMILESNCC(c1cccs1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O2S2/c12-9-10(11-3-1-6-16-11)13-4-2-7-17(14,15)8-5-13/h1,3,6,10H,2,4-5,7-9,12H2
InChIKeyFMSRSSQHYQDFEO-UHFFFAOYSA-N
MW274.41 g/mol
LogP0.87
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine

2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine (PubChem CID 114083369) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine
PubChem CID114083369
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine
SMILESNCC(c1cccs1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H18N2O2S2/c12-9-10(11-3-1-6-16-11)13-4-2-7-17(14,15)8-5-13/h1,3,6,10H,2,4-5,7-9,12H2
InChIKeyFMSRSSQHYQDFEO-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrrolidin-1-yl-2-thiophen-2-ylethanamine
CID 3733262
(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethanamine
CID 9079352
(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanamine
CID 7127651
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-methylphenyl)ethanamine
CID 43581361
2-(3-azaspiro[5.5]undecan-3-yl)-2-thiophen-2-ylethanamine
CID 62935626
2-piperazin-1-yl-2-thiophen-2-ylethanamine
CID 82078137
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 56516082
2-(2,4-dimethylphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581276
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 43581265
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-thiophen-2-ylethanamine
CID 9161313
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-thiophen-2-ylethanamine
CID 79174673
1-(2-amino-1-thiophen-2-ylethyl)pyrrolidin-3-ol
CID 62941144

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine (CID 114083369) is 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine is NCC(c1cccs1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine?
The InChIKey is FMSRSSQHYQDFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c12-9-10(11-3-1-6-16-11)13-4-2-7-17(14,15)8-5-13/h1,3,6,10H,2,4-5,7-9,12H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine?
2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine has a molecular weight of 274.41 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 114083369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).