2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C18H17N5OS3 — CID 135388162

IUPAC2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCS(=O)CSc1nc(-c2nccs2)cc(-c2cncnc2)c1C#N
InChIInChI=1S/C18H17N5OS3/c1-2-3-6-27(24)12-26-17-15(8-19)14(13-9-20-11-21-10-13)7-16(23-17)18-22-4-5-25-18/h4-5,7,9-11H,2-3,6,12H2,1H3
InChIKeyKPXDOEVDGHWWHA-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.13
Rot. Bonds8

About 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 135388162) has the molecular formula C18H17N5OS3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID135388162
Molecular FormulaC18H17N5OS3
Molecular Weight415.57 g/mol
Exact Mass415.06
IUPAC Name2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESCCCCS(=O)CSc1nc(-c2nccs2)cc(-c2cncnc2)c1C#N
InChIInChI=1S/C18H17N5OS3/c1-2-3-6-27(24)12-26-17-15(8-19)14(13-9-20-11-21-10-13)7-16(23-17)18-22-4-5-25-18/h4-5,7,9-11H,2-3,6,12H2,1H3
InChIKeyKPXDOEVDGHWWHA-UHFFFAOYSA-N
XLogP4.13
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 135388162) is 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is CCCCS(=O)CSc1nc(-c2nccs2)cc(-c2cncnc2)c1C#N.
What is the InChIKey of 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is KPXDOEVDGHWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS3/c1-2-3-6-27(24)12-26-17-15(8-19)14(13-9-20-11-21-10-13)7-16(23-17)18-22-4-5-25-18/h4-5,7,9-11H,2-3,6,12H2,1H3.
What are the key properties of 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 415.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylmethylsulfanyl)-4-pyrimidin-5-yl-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 135388162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).