3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline

C9H12FN3O2S — CID 82513571

IUPAC3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2F)S1(=O)=O
InChIInChI=1S/C9H12FN3O2S/c1-12-4-5-13(16(12,14)15)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKeyOBHVRECFLQHRPC-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.40
Rot. Bonds1

About 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline

3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline (PubChem CID 82513571) has the molecular formula C9H12FN3O2S and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
PubChem CID82513571
Molecular FormulaC9H12FN3O2S
Molecular Weight245.28 g/mol
Exact Mass245.06
IUPAC Name3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2F)S1(=O)=O
InChIInChI=1S/C9H12FN3O2S/c1-12-4-5-13(16(12,14)15)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKeyOBHVRECFLQHRPC-UHFFFAOYSA-N
XLogP0.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-amino-2-fluorophenyl)-3-methylimidazolidin-2-one
CID 82276529
2-(2-bromophenyl)-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
CID 117026585
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine
CID 117015676
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
3-fluoro-4-(1-methylidene-1,4-thiazinan-4-yl)aniline
CID 59986953
4-(3-bromo-2,5-dimethylpyrrol-1-yl)-3-fluoroaniline
CID 82514598
3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
CID 39871074
4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585
4-(2,3-dimethylpiperidin-1-yl)-3-fluoroaniline
CID 62124073
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The IUPAC name of 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline (CID 82513571) is 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline is CN1CCN(c2ccc(N)cc2F)S1(=O)=O.
What is the InChIKey of 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
The InChIKey is OBHVRECFLQHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2S/c1-12-4-5-13(16(12,14)15)9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline?
3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline has a molecular weight of 245.28 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline is sourced from PubChem (CID 82513571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).