3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol

C13H20N2OS — CID 79947377

IUPAC3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccnc(N)c2)C1
InChIInChI=1S/C13H20N2OS/c1-12(2)7-13(16,9-17-8-12)6-10-3-4-15-11(14)5-10/h3-5,16H,6-9H2,1-2H3,(H2,14,15)
InChIKeyQJHDNSPVGAPKSO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.10
Rot. Bonds2

About 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol

3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 79947377) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol
PubChem CID79947377
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(Cc2ccnc(N)c2)C1
InChIInChI=1S/C13H20N2OS/c1-12(2)7-13(16,9-17-8-12)6-10-3-4-15-11(14)5-10/h3-5,16H,6-9H2,1-2H3,(H2,14,15)
InChIKeyQJHDNSPVGAPKSO-UHFFFAOYSA-N
XLogP2.10
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol (CID 79947377) is 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(Cc2ccnc(N)c2)C1.
What is the InChIKey of 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is QJHDNSPVGAPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-12(2)7-13(16,9-17-8-12)6-10-3-4-15-11(14)5-10/h3-5,16H,6-9H2,1-2H3,(H2,14,15).
What are the key properties of 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol?
3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol has a molecular weight of 252.38 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).