3-(methylcarbamoylamino)benzenesulfinic acid

C8H10N2O3S — CID 71133455

IUPAC3-(methylcarbamoylamino)benzenesulfinic acid
SMILESCNC(=O)Nc1cccc(S(=O)O)c1
InChIInChI=1S/C8H10N2O3S/c1-9-8(11)10-6-3-2-4-7(5-6)14(12)13/h2-5H,1H3,(H,12,13)(H2,9,10,11)
InChIKeyUBDNYLIRHYOVLT-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.02
Rot. Bonds2

About 3-(methylcarbamoylamino)benzenesulfinic acid

3-(methylcarbamoylamino)benzenesulfinic acid (PubChem CID 71133455) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-(methylcarbamoylamino)benzenesulfinic acid.

Molecular Properties

Compound Name3-(methylcarbamoylamino)benzenesulfinic acid
PubChem CID71133455
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-(methylcarbamoylamino)benzenesulfinic acid
SMILESCNC(=O)Nc1cccc(S(=O)O)c1
InChIInChI=1S/C8H10N2O3S/c1-9-8(11)10-6-3-2-4-7(5-6)14(12)13/h2-5H,1H3,(H,12,13)(H2,9,10,11)
InChIKeyUBDNYLIRHYOVLT-UHFFFAOYSA-N
XLogP1.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(methylcarbamoylamino)benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoylamino)benzenesulfinic acid?
The IUPAC name of 3-(methylcarbamoylamino)benzenesulfinic acid (CID 71133455) is 3-(methylcarbamoylamino)benzenesulfinic acid.
What is the SMILES notation for 3-(methylcarbamoylamino)benzenesulfinic acid?
The canonical SMILES for 3-(methylcarbamoylamino)benzenesulfinic acid is CNC(=O)Nc1cccc(S(=O)O)c1.
What is the InChIKey of 3-(methylcarbamoylamino)benzenesulfinic acid?
The InChIKey is UBDNYLIRHYOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-9-8(11)10-6-3-2-4-7(5-6)14(12)13/h2-5H,1H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-(methylcarbamoylamino)benzenesulfinic acid?
3-(methylcarbamoylamino)benzenesulfinic acid has a molecular weight of 214.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoylamino)benzenesulfinic acid is sourced from PubChem (CID 71133455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).