2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile

C12H18N4S — CID 55054088

IUPAC2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1ccnc(SCC(C)(C#N)NC(C)C)n1
InChIInChI=1S/C12H18N4S/c1-9(2)16-12(4,7-13)8-17-11-14-6-5-10(3)15-11/h5-6,9,16H,8H2,1-4H3
InChIKeyPJPCLCCYSLFUPL-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.16
Rot. Bonds5

About 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile

2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 55054088) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile
PubChem CID55054088
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1ccnc(SCC(C)(C#N)NC(C)C)n1
InChIInChI=1S/C12H18N4S/c1-9(2)16-12(4,7-13)8-17-11-14-6-5-10(3)15-11/h5-6,9,16H,8H2,1-4H3
InChIKeyPJPCLCCYSLFUPL-UHFFFAOYSA-N
XLogP2.16
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile (CID 55054088) is 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile is Cc1ccnc(SCC(C)(C#N)NC(C)C)n1.
What is the InChIKey of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is PJPCLCCYSLFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(2)16-12(4,7-13)8-17-11-14-6-5-10(3)15-11/h5-6,9,16H,8H2,1-4H3.
What are the key properties of 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 250.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 55054088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).