3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile

C12H20N4S — CID 55071012

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1cc(SCC(C)(C#N)NC(C)C)n(C)n1
InChIInChI=1S/C12H20N4S/c1-9(2)14-12(4,7-13)8-17-11-6-10(3)15-16(11)5/h6,9,14H,8H2,1-5H3
InChIKeyYDBDJZQSONEPAS-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.10
Rot. Bonds5

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 55071012) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID55071012
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCc1cc(SCC(C)(C#N)NC(C)C)n(C)n1
InChIInChI=1S/C12H20N4S/c1-9(2)14-12(4,7-13)8-17-11-6-10(3)15-16(11)5/h6,9,14H,8H2,1-5H3
InChIKeyYDBDJZQSONEPAS-UHFFFAOYSA-N
XLogP2.10
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 55071012) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile is Cc1cc(SCC(C)(C#N)NC(C)C)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is YDBDJZQSONEPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-9(2)14-12(4,7-13)8-17-11-6-10(3)15-16(11)5/h6,9,14H,8H2,1-5H3.
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 252.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 55071012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).