4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile

C13H17N3S — CID 55054230

IUPAC4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCc1ccnc(SC2CC(C)CCC2C#N)n1
InChIInChI=1S/C13H17N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7H2,1-2H3
InChIKeyUQYXAEQYAREVII-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.21
Rot. Bonds2

About 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile

4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 55054230) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
PubChem CID55054230
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
SMILESCc1ccnc(SC2CC(C)CCC2C#N)n1
InChIInChI=1S/C13H17N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7H2,1-2H3
InChIKeyUQYXAEQYAREVII-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
CID 47143160
3,3,3-Trifluoro-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]propanenitrile
CID 103371231
1-(4-Methylpyrimidin-2-yl)sulfanylcyclopropane-1-carbonitrile
CID 13646620
2-Hexylsulfanyl-4-methylpyrimidine
CID 69639512
5-methyl-N-(4-methylpyrimidin-2-yl)-3a,4,5,6-tetrahydropyrazolo[4,3-d][1,3]benzothiazol-2-amine
CID 89808039
4-Methyl-2-propylsulfanylpyrimidine
CID 118606351
2-(3-Ethenylcyclohexyl)sulfanylpyrimidine
CID 130367630
2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine
CID 130367631
2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine
CID 130367632
2-[(2S)-2-prop-2-enylcyclohexyl]sulfanylpyrimidine
CID 130367818
2-Cyclopentylsulfanyl-4-methylpyrimidine
CID 131205465
Ethane;2-ethylsulfanyl-4-methylpyrimidine
CID 142171330

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile (CID 55054230) is 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile is Cc1ccnc(SC2CC(C)CCC2C#N)n1.
What is the InChIKey of 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is UQYXAEQYAREVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7H2,1-2H3.
What are the key properties of 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile?
4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 247.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 55054230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).