3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine

C13H28N2OS — CID 81059407

IUPAC3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
SMILESCC(C)OCCN(C)C1(CN)CCCSC1C
InChIInChI=1S/C13H28N2OS/c1-11(2)16-8-7-15(4)13(10-14)6-5-9-17-12(13)3/h11-12H,5-10,14H2,1-4H3
InChIKeyYLCXUNPXSCBCEG-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.96
Rot. Bonds6

About 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine

3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine (PubChem CID 81059407) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
PubChem CID81059407
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
SMILESCC(C)OCCN(C)C1(CN)CCCSC1C
InChIInChI=1S/C13H28N2OS/c1-11(2)16-8-7-15(4)13(10-14)6-5-9-17-12(13)3/h11-12H,5-10,14H2,1-4H3
InChIKeyYLCXUNPXSCBCEG-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine (CID 81059407) is 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine is CC(C)OCCN(C)C1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine?
The InChIKey is YLCXUNPXSCBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-11(2)16-8-7-15(4)13(10-14)6-5-9-17-12(13)3/h11-12H,5-10,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine?
3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine has a molecular weight of 260.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine is sourced from PubChem (CID 81059407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).