4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine

C11H17N3O2S — CID 106751026

IUPAC4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCC2CCCS2(=O)=O)cc1N
InChIInChI=1S/C11H17N3O2S/c12-10-4-3-8(6-11(10)13)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,12-13H2
InChIKeyZLZNMVNQULXVTM-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.84
Rot. Bonds3

About 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine

4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine (PubChem CID 106751026) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
PubChem CID106751026
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCC2CCCS2(=O)=O)cc1N
InChIInChI=1S/C11H17N3O2S/c12-10-4-3-8(6-11(10)13)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,12-13H2
InChIKeyZLZNMVNQULXVTM-UHFFFAOYSA-N
XLogP0.84
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine (CID 106751026) is 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine is Nc1ccc(NCC2CCCS2(=O)=O)cc1N.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine?
The InChIKey is ZLZNMVNQULXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c12-10-4-3-8(6-11(10)13)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,12-13H2.
What are the key properties of 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine?
4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine has a molecular weight of 255.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine is sourced from PubChem (CID 106751026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).