2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile

C18H17FN4OS — CID 123946219

IUPAC2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\N(C)C(=O)CC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N1C
InChIInChI=1S/C18H17FN4OS/c1-18(8-16(24)22(2)17(21)23(18)3)15-7-13(10-25-15)11-4-5-14(19)12(6-11)9-20/h4-7,10,21H,8H2,1-3H3/b21-17+
InChIKeyRSNRYFQSPBBHMV-HEHNFIMWSA-N
MW356.43 g/mol
LogP3.37
Rot. Bonds2

About 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile

2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile (PubChem CID 123946219) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
PubChem CID123946219
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile
SMILES[H]/N=C1\N(C)C(=O)CC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N1C
InChIInChI=1S/C18H17FN4OS/c1-18(8-16(24)22(2)17(21)23(18)3)15-7-13(10-25-15)11-4-5-14(19)12(6-11)9-20/h4-7,10,21H,8H2,1-3H3/b21-17+
InChIKeyRSNRYFQSPBBHMV-HEHNFIMWSA-N
XLogP3.37
TPSA71.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile 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

2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile
CID 90779309
2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]thiophen-3-yl]benzonitrile
CID 159650573
5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 70132886
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
CID 158830010
5-[5-[(4S)-2-imino-1,4-dimethyl-6-oxopiperidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
CID 153047231
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 59388556
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
CID 59388050
5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 145459647
3-[5-[(5R)-5-(fluoromethyl)-2-imino-1-methyl-7-oxo-6H-1,4-diazepin-5-yl]thiophen-3-yl]benzonitrile
CID 149262800
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile
CID 59387203
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
CID 59388080
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile (CID 123946219) is 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile is [H]/N=C1\N(C)C(=O)CC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N1C.
What is the InChIKey of 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
The InChIKey is RSNRYFQSPBBHMV-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-18(8-16(24)22(2)17(21)23(18)3)15-7-13(10-25-15)11-4-5-14(19)12(6-11)9-20/h4-7,10,21H,8H2,1-3H3/b21-17+.
What are the key properties of 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile?
2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(2-imino-1,3,4-trimethyl-6-oxo-1,3-diazinan-4-yl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 123946219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).