3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile

C12H13FN2O2S — CID 55160660

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c1-8-11(13)4-9(6-14)5-12(8)15-10-2-3-18(16,17)7-10/h4-5,10,15H,2-3,7H2,1H3
InChIKeyJDJKVQDHIXCXIM-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.60
Rot. Bonds2

About 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile

3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile (PubChem CID 55160660) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
PubChem CID55160660
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c1-8-11(13)4-9(6-14)5-12(8)15-10-2-3-18(16,17)7-10/h4-5,10,15H,2-3,7H2,1H3
InChIKeyJDJKVQDHIXCXIM-UHFFFAOYSA-N
XLogP1.60
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile 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

3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424
3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
CID 43728309
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 54937722
3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
CID 65074572
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
CID 94812382
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79927248
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile (CID 55160660) is 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is JDJKVQDHIXCXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-8-11(13)4-9(6-14)5-12(8)15-10-2-3-18(16,17)7-10/h4-5,10,15H,2-3,7H2,1H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile?
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 55160660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).