1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane

C8H17N3O2S — CID 62667953

IUPAC1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane
SMILESCC(C)N(C)S(=O)(=O)NCCCC#N
InChIInChI=1S/C8H17N3O2S/c1-8(2)11(3)14(12,13)10-7-5-4-6-9/h8,10H,4-5,7H2,1-3H3
InChIKeyNDNPKMGIMKYPTL-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.46
Rot. Bonds6

About 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane

1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane (PubChem CID 62667953) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane.

Molecular Properties

Compound Name1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane
PubChem CID62667953
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane
SMILESCC(C)N(C)S(=O)(=O)NCCCC#N
InChIInChI=1S/C8H17N3O2S/c1-8(2)11(3)14(12,13)10-7-5-4-6-9/h8,10H,4-5,7H2,1-3H3
InChIKeyNDNPKMGIMKYPTL-UHFFFAOYSA-N
XLogP0.46
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane?
The IUPAC name of 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane (CID 62667953) is 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane.
What is the SMILES notation for 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane?
The canonical SMILES for 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane is CC(C)N(C)S(=O)(=O)NCCCC#N.
What is the InChIKey of 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane?
The InChIKey is NDNPKMGIMKYPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-8(2)11(3)14(12,13)10-7-5-4-6-9/h8,10H,4-5,7H2,1-3H3.
What are the key properties of 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane?
1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane has a molecular weight of 219.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]propane is sourced from PubChem (CID 62667953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).