1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one

C11H15N3OS2 — CID 155017832

IUPAC1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one
SMILESCC1(C)CSC(n2cccc(NCS)c2=O)=N1
InChIInChI=1S/C11H15N3OS2/c1-11(2)6-17-10(13-11)14-5-3-4-8(9(14)15)12-7-16/h3-5,12,16H,6-7H2,1-2H3
InChIKeyPZHWAJNWWWRBHG-UHFFFAOYSA-N
MW269.40 g/mol
LogP1.88
Rot. Bonds2

About 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one

1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one (PubChem CID 155017832) has the molecular formula C11H15N3OS2 and a molecular weight of 269.40 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one
PubChem CID155017832
Molecular FormulaC11H15N3OS2
Molecular Weight269.40 g/mol
Exact Mass269.07
IUPAC Name1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one
SMILESCC1(C)CSC(n2cccc(NCS)c2=O)=N1
InChIInChI=1S/C11H15N3OS2/c1-11(2)6-17-10(13-11)14-5-3-4-8(9(14)15)12-7-16/h3-5,12,16H,6-7H2,1-2H3
InChIKeyPZHWAJNWWWRBHG-UHFFFAOYSA-N
XLogP1.88
TPSA46.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)pyridin-2-one
CID 137450812
1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(propan-2-ylamino)pyridin-2-one
CID 139383840
1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(ethylamino)pyridin-2-one
CID 139390357

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one?
The IUPAC name of 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one (CID 155017832) is 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one.
What is the SMILES notation for 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one?
The canonical SMILES for 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one is CC1(C)CSC(n2cccc(NCS)c2=O)=N1.
What is the InChIKey of 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one?
The InChIKey is PZHWAJNWWWRBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-11(2)6-17-10(13-11)14-5-3-4-8(9(14)15)12-7-16/h3-5,12,16H,6-7H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one?
1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one has a molecular weight of 269.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(sulfanylmethylamino)pyridin-2-one is sourced from PubChem (CID 155017832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).