3-(thiomorpholin-4-ylmethyl)aniline

C11H16N2S — CID 28786626

IUPAC3-(thiomorpholin-4-ylmethyl)aniline
SMILESNc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C11H16N2S/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
InChIKeyTUTPFTCILWEGMR-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.82
Rot. Bonds2

About 3-(thiomorpholin-4-ylmethyl)aniline

3-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 28786626) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(thiomorpholin-4-ylmethyl)aniline
PubChem CID28786626
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name3-(thiomorpholin-4-ylmethyl)aniline
SMILESNc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C11H16N2S/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
InChIKeyTUTPFTCILWEGMR-UHFFFAOYSA-N
XLogP1.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(Pyrrolidin-1-ylmethyl)aniline
CID 1096407
4-[(2-Methylpiperidin-1-yl)methyl]aniline
CID 3159023
4-((4-Methylpiperazin-1-yl)methyl)aniline
CID 3153996
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
4-(Piperidin-1-ylmethyl)aniline
CID 846150
4-[(4-Methylpiperidin-1-yl)methyl]aniline
CID 1084995
4-[(4-Ethylpiperazin-1-yl)methyl]aniline
CID 1084996
4-(2-Ethyl-piperidin-1-ylmethyl)-phenylamine
CID 3158971
3-(1-Piperidinylmethyl)aniline
CID 6484331
N-methyl-N-(3-piperidin-1-ylbenzyl)amine
CID 7162073
Phenethylamine, 3-piperidino-, dihydrochloride
CID 217328
(3-Aminobenzyl)diethylamine
CID 3359246

Frequently Asked Questions

What is the IUPAC name of 3-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 3-(thiomorpholin-4-ylmethyl)aniline (CID 28786626) is 3-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 3-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 3-(thiomorpholin-4-ylmethyl)aniline is Nc1cccc(CN2CCSCC2)c1.
What is the InChIKey of 3-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is TUTPFTCILWEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2.
What are the key properties of 3-(thiomorpholin-4-ylmethyl)aniline?
3-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 208.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 28786626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).