3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine

C11H24N2OS — CID 102697085

IUPAC3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine
SMILESCOC(C)CNC1(CN)CCCSC1C
InChIInChI=1S/C11H24N2OS/c1-9(14-3)7-13-11(8-12)5-4-6-15-10(11)2/h9-10,13H,4-8,12H2,1-3H3
InChIKeyCCVOPGBCYUAXOC-UHFFFAOYSA-N
MW232.39 g/mol
LogP1.22
Rot. Bonds5

About 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine

3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine (PubChem CID 102697085) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine
PubChem CID102697085
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine
SMILESCOC(C)CNC1(CN)CCCSC1C
InChIInChI=1S/C11H24N2OS/c1-9(14-3)7-13-11(8-12)5-4-6-15-10(11)2/h9-10,13H,4-8,12H2,1-3H3
InChIKeyCCVOPGBCYUAXOC-UHFFFAOYSA-N
XLogP1.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine (CID 102697085) is 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine is COC(C)CNC1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine?
The InChIKey is CCVOPGBCYUAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c1-9(14-3)7-13-11(8-12)5-4-6-15-10(11)2/h9-10,13H,4-8,12H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine?
3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine has a molecular weight of 232.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine is sourced from PubChem (CID 102697085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).