1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

C12H17FN2O3S — CID 63599419

IUPAC1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(N(C)C2CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-15(8-3-4-19(16,17)7-8)11-6-12(18-2)9(13)5-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeySOKIPYDZFPDBPS-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.04
Rot. Bonds3

About 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (PubChem CID 63599419) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
PubChem CID63599419
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(N(C)C2CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C12H17FN2O3S/c1-15(8-3-4-19(16,17)7-8)11-6-12(18-2)9(13)5-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeySOKIPYDZFPDBPS-UHFFFAOYSA-N
XLogP1.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine with MolForge

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Related Compounds

4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
6-amino-7-[(1,1-dioxothiolan-3-yl)-methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43648549
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
2-N-(1,1-dioxothiolan-3-yl)-6-methoxy-2-N-methylpyridine-2,3-diamine
CID 115320464
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-methoxybenzamide
CID 136531983
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (CID 63599419) is 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is COc1cc(N(C)C2CCS(=O)(=O)C2)c(N)cc1F.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The InChIKey is SOKIPYDZFPDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-15(8-3-4-19(16,17)7-8)11-6-12(18-2)9(13)5-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine has a molecular weight of 288.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 63599419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).