3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol

C12H22N4OS — CID 70770604

IUPAC3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol
SMILESCSc1ncc(CNCC2(O)CCCNC2)n1C
InChIInChI=1S/C12H22N4OS/c1-16-10(7-15-11(16)18-2)6-14-9-12(17)4-3-5-13-8-12/h7,13-14,17H,3-6,8-9H2,1-2H3
InChIKeyRMLDDKWHLZDOPO-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.35
Rot. Bonds5

About 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol

3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol (PubChem CID 70770604) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol
PubChem CID70770604
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol
SMILESCSc1ncc(CNCC2(O)CCCNC2)n1C
InChIInChI=1S/C12H22N4OS/c1-16-10(7-15-11(16)18-2)6-14-9-12(17)4-3-5-13-8-12/h7,13-14,17H,3-6,8-9H2,1-2H3
InChIKeyRMLDDKWHLZDOPO-UHFFFAOYSA-N
XLogP0.35
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol?
The IUPAC name of 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol (CID 70770604) is 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol?
The canonical SMILES for 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol is CSc1ncc(CNCC2(O)CCCNC2)n1C.
What is the InChIKey of 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol?
The InChIKey is RMLDDKWHLZDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-16-10(7-15-11(16)18-2)6-14-9-12(17)4-3-5-13-8-12/h7,13-14,17H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol?
3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol has a molecular weight of 270.40 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-2-methylsulfanylimidazol-4-yl)methylamino]methyl]piperidin-3-ol is sourced from PubChem (CID 70770604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).