2-methyl-3-(methylsulfamoylamino)propanenitrile

C5H11N3O2S — CID 114807843

IUPAC2-methyl-3-(methylsulfamoylamino)propanenitrile
SMILESCNS(=O)(=O)NCC(C)C#N
InChIInChI=1S/C5H11N3O2S/c1-5(3-6)4-8-11(9,10)7-2/h5,7-8H,4H2,1-2H3
InChIKeySSHJHZRKJPXFOV-UHFFFAOYSA-N
MW177.23 g/mol
LogP-0.80
Rot. Bonds4

About 2-methyl-3-(methylsulfamoylamino)propanenitrile

2-methyl-3-(methylsulfamoylamino)propanenitrile (PubChem CID 114807843) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-methyl-3-(methylsulfamoylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(methylsulfamoylamino)propanenitrile
PubChem CID114807843
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name2-methyl-3-(methylsulfamoylamino)propanenitrile
SMILESCNS(=O)(=O)NCC(C)C#N
InChIInChI=1S/C5H11N3O2S/c1-5(3-6)4-8-11(9,10)7-2/h5,7-8H,4H2,1-2H3
InChIKeySSHJHZRKJPXFOV-UHFFFAOYSA-N
XLogP-0.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(tert-butylsulfamoylamino)-2-methylpropanenitrile
CID 104538456
N-(2-cyanopropyl)cyclohexanesulfonamide
CID 62651123
N-(2-cyanopropyl)-3-methoxypropane-1-sulfonamide
CID 63290096
N-(2-cyanopropyl)oxane-4-sulfonamide
CID 62653493
2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
CID 60918811
1-(4-bromophenyl)-N-(2-cyanopropyl)methanesulfonamide
CID 71916140
N-(2-cyanopropyl)nitrous amide
CID 169495087
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
2-hydroxy-3-(methylsulfamoylamino)propanamide
CID 106169457
N-(2-cyanopropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62653855
2-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylsulfamoylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(methylsulfamoylamino)propanenitrile (CID 114807843) is 2-methyl-3-(methylsulfamoylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(methylsulfamoylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(methylsulfamoylamino)propanenitrile is CNS(=O)(=O)NCC(C)C#N.
What is the InChIKey of 2-methyl-3-(methylsulfamoylamino)propanenitrile?
The InChIKey is SSHJHZRKJPXFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-5(3-6)4-8-11(9,10)7-2/h5,7-8H,4H2,1-2H3.
What are the key properties of 2-methyl-3-(methylsulfamoylamino)propanenitrile?
2-methyl-3-(methylsulfamoylamino)propanenitrile has a molecular weight of 177.23 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylsulfamoylamino)propanenitrile is sourced from PubChem (CID 114807843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).