3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

C10H10N4O2S — CID 3141847

IUPAC3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESN#CCCN(N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10N4O2S/c11-6-3-7-14(12)10-8-4-1-2-5-9(8)17(15,16)13-10/h1-2,4-5H,3,7,12H2
InChIKeyLPKMAUQNWZCJKH-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.22
Rot. Bonds2

About 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (PubChem CID 3141847) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
PubChem CID3141847
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESN#CCCN(N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H10N4O2S/c11-6-3-7-14(12)10-8-4-1-2-5-9(8)17(15,16)13-10/h1-2,4-5H,3,7,12H2
InChIKeyLPKMAUQNWZCJKH-UHFFFAOYSA-N
XLogP0.22
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (CID 3141847) is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is N#CCCN(N)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The InChIKey is LPKMAUQNWZCJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-6-3-7-14(12)10-8-4-1-2-5-9(8)17(15,16)13-10/h1-2,4-5H,3,7,12H2.
What are the key properties of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile has a molecular weight of 250.28 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is sourced from PubChem (CID 3141847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).