(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C13H13F4N3S — CID 118866399

IUPAC(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C13H13F4N3S/c1-12(6-2-5(18)3-7(14)9(6)15)8-4-13(8,10(16)17)21-11(19)20-12/h2-3,8,10H,4,18H2,1H3,(H2,19,20)/t8-,12+,13-/m0/s1
InChIKeyIZXCLBLIWRPDFO-CKLFPEKLSA-N
MW319.33 g/mol
LogP2.85
Rot. Bonds2

About (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866399) has the molecular formula C13H13F4N3S and a molecular weight of 319.33 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866399
Molecular FormulaC13H13F4N3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C13H13F4N3S/c1-12(6-2-5(18)3-7(14)9(6)15)8-4-13(8,10(16)17)21-11(19)20-12/h2-3,8,10H,4,18H2,1H3,(H2,19,20)/t8-,12+,13-/m0/s1
InChIKeyIZXCLBLIWRPDFO-CKLFPEKLSA-N
XLogP2.85
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine 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 (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866399) is (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@]1(c2cc(N)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is IZXCLBLIWRPDFO-CKLFPEKLSA-N. The full InChI is InChI=1S/C13H13F4N3S/c1-12(6-2-5(18)3-7(14)9(6)15)8-4-13(8,10(16)17)21-11(19)20-12/h2-3,8,10H,4,18H2,1H3,(H2,19,20)/t8-,12+,13-/m0/s1.
What are the key properties of (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 319.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).