2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

C13H13FN4S — CID 107118487

IUPAC2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nccc(C)n2)c1F
InChIInChI=1S/C13H13FN4S/c1-8-5-6-17-13(18-8)19-7-9-3-2-4-10(11(9)14)12(15)16/h2-6H,7H2,1H3,(H3,15,16)
InChIKeyCZKOVRZSQGOUDA-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.50
Rot. Bonds4

About 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 107118487) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID107118487
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2nccc(C)n2)c1F
InChIInChI=1S/C13H13FN4S/c1-8-5-6-17-13(18-8)19-7-9-3-2-4-10(11(9)14)12(15)16/h2-6H,7H2,1H3,(H3,15,16)
InChIKeyCZKOVRZSQGOUDA-UHFFFAOYSA-N
XLogP2.50
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide 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-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carboximidamide
CID 55128218
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118452
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-fluoro-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786071
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118520
3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
CID 62269617

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 107118487) is 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSc2nccc(C)n2)c1F.
What is the InChIKey of 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is CZKOVRZSQGOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-8-5-6-17-13(18-8)19-7-9-3-2-4-10(11(9)14)12(15)16/h2-6H,7H2,1H3,(H3,15,16).
What are the key properties of 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 276.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 107118487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).