4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine

C12H17FN2O2S — CID 103590227

IUPAC4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
SMILESCc1cc(NC2(C)CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8-5-11(10(14)6-9(8)13)15-12(2)3-4-18(16,17)7-12/h5-6,15H,3-4,7,14H2,1-2H3
InChIKeyPCWBWJQJHXLOTG-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.71
Rot. Bonds2

About 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine

4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine (PubChem CID 103590227) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
PubChem CID103590227
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
SMILESCc1cc(NC2(C)CCS(=O)(=O)C2)c(N)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8-5-11(10(14)6-9(8)13)15-12(2)3-4-18(16,17)7-12/h5-6,15H,3-4,7,14H2,1-2H3
InChIKeyPCWBWJQJHXLOTG-UHFFFAOYSA-N
XLogP1.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
CID 63063432
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 106890235
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
5-methyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 107928832
3-fluoro-5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 102816010
5-amino-2,3-difluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 65020589
4-fluoro-5-methyl-1-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,2-diamine
CID 103590549
4-bromo-5-fluoro-1-N-(1-methylcyclopentyl)benzene-1,2-diamine
CID 66109733
2-cyclopropyl-6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 80957351
6-hydrazinyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80902625
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine (CID 103590227) is 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine is Cc1cc(NC2(C)CCS(=O)(=O)C2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
The InChIKey is PCWBWJQJHXLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8-5-11(10(14)6-9(8)13)15-12(2)3-4-18(16,17)7-12/h5-6,15H,3-4,7,14H2,1-2H3.
What are the key properties of 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine?
4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine has a molecular weight of 272.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 103590227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).