(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate

C8H9ClFN3S — CID 114861455

IUPAC(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1ccc(Cl)cc1F
InChIInChI=1S/C8H9ClFN3S/c9-6-2-1-5(7(10)3-6)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13)
InChIKeyKSWLTXYNUSYXBP-UHFFFAOYSA-N
MW233.70 g/mol
LogP1.90
Rot. Bonds2

About (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate

(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 114861455) has the molecular formula C8H9ClFN3S and a molecular weight of 233.70 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate
PubChem CID114861455
Molecular FormulaC8H9ClFN3S
Molecular Weight233.70 g/mol
Exact Mass233.02
IUPAC Name(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESN/N=C(/N)SCc1ccc(Cl)cc1F
InChIInChI=1S/C8H9ClFN3S/c9-6-2-1-5(7(10)3-6)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13)
InChIKeyKSWLTXYNUSYXBP-UHFFFAOYSA-N
XLogP1.90
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate (CID 114861455) is (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate is N/N=C(/N)SCc1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is KSWLTXYNUSYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3S/c9-6-2-1-5(7(10)3-6)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13).
What are the key properties of (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate?
(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 233.70 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 114861455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).