(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate

C8H9FN4O2S — CID 107353670

IUPAC(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H9FN4O2S/c9-7-5(4-16-8(10)12-11)2-1-3-6(7)13(14)15/h1-3H,4,11H2,(H2,10,12)
InChIKeyKGCMQFJQXTVTHS-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.16
Rot. Bonds3

About (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate

(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 107353670) has the molecular formula C8H9FN4O2S and a molecular weight of 244.25 g/mol. Its IUPAC name is (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
PubChem CID107353670
Molecular FormulaC8H9FN4O2S
Molecular Weight244.25 g/mol
Exact Mass244.04
IUPAC Name(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H9FN4O2S/c9-7-5(4-16-8(10)12-11)2-1-3-6(7)13(14)15/h1-3H,4,11H2,(H2,10,12)
InChIKeyKGCMQFJQXTVTHS-UHFFFAOYSA-N
XLogP1.16
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107120195
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
CID 167576969
CID 167576969
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate (CID 107353670) is (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate is N/N=C(/N)SCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is KGCMQFJQXTVTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O2S/c9-7-5(4-16-8(10)12-11)2-1-3-6(7)13(14)15/h1-3H,4,11H2,(H2,10,12).
What are the key properties of (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate?
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 244.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 107353670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).