2-methyl-3-(thiomorpholin-4-ylmethyl)aniline

C12H18N2S — CID 43509156

IUPAC2-methyl-3-(thiomorpholin-4-ylmethyl)aniline
SMILESCc1c(N)cccc1CN1CCSCC1
InChIInChI=1S/C12H18N2S/c1-10-11(3-2-4-12(10)13)9-14-5-7-15-8-6-14/h2-4H,5-9,13H2,1H3
InChIKeyPVNZJSSCDHVCQR-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.13
Rot. Bonds2

About 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline

2-methyl-3-(thiomorpholin-4-ylmethyl)aniline (PubChem CID 43509156) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(thiomorpholin-4-ylmethyl)aniline
PubChem CID43509156
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2-methyl-3-(thiomorpholin-4-ylmethyl)aniline
SMILESCc1c(N)cccc1CN1CCSCC1
InChIInChI=1S/C12H18N2S/c1-10-11(3-2-4-12(10)13)9-14-5-7-15-8-6-14/h2-4H,5-9,13H2,1H3
InChIKeyPVNZJSSCDHVCQR-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline?
The IUPAC name of 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline (CID 43509156) is 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline?
The canonical SMILES for 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline is Cc1c(N)cccc1CN1CCSCC1.
What is the InChIKey of 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline?
The InChIKey is PVNZJSSCDHVCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-10-11(3-2-4-12(10)13)9-14-5-7-15-8-6-14/h2-4H,5-9,13H2,1H3.
What are the key properties of 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline?
2-methyl-3-(thiomorpholin-4-ylmethyl)aniline has a molecular weight of 222.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline is sourced from PubChem (CID 43509156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).