3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol

C12H18N2OS — CID 79956066

IUPAC3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)c1cnccc1N
InChIInChI=1S/C12H18N2OS/c1-11(2)4-6-16-8-12(11,15)9-7-14-5-3-10(9)13/h3,5,7,15H,4,6,8H2,1-2H3,(H2,13,14)
InChIKeyMBDUOVGRTWVRPS-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.01
Rot. Bonds1

About 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol

3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol (PubChem CID 79956066) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol
PubChem CID79956066
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)c1cnccc1N
InChIInChI=1S/C12H18N2OS/c1-11(2)4-6-16-8-12(11,15)9-7-14-5-3-10(9)13/h3,5,7,15H,4,6,8H2,1-2H3,(H2,13,14)
InChIKeyMBDUOVGRTWVRPS-UHFFFAOYSA-N
XLogP2.01
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol (CID 79956066) is 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)c1cnccc1N.
What is the InChIKey of 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol?
The InChIKey is MBDUOVGRTWVRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-11(2)4-6-16-8-12(11,15)9-7-14-5-3-10(9)13/h3,5,7,15H,4,6,8H2,1-2H3,(H2,13,14).
What are the key properties of 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol?
3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol has a molecular weight of 238.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-pyridinyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79956066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).